Browse entries in the PDBbind-CN Database
HEADER 1BBZ_COMPLEX COMPND 1BBZ_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 58 ASN LEU PHE VAL ALA LEU TYR ASP PHE VAL ALA SER GLY SEQRES 2 A 58 ASP ASN THR LEU SER ILE THR LYS GLY GLU LYS LEU ARG SEQRES 3 A 58 VAL LEU GLY TYR ASN HIS ASN GLY GLU TRP CYS GLU ALA SEQRES 4 A 58 GLN THR LYS ASN GLY GLN GLY TRP VAL PRO SER ASN TYR SEQRES 5 A 58 ILE THR PRO VAL ASN SER HET ACE A 133 144 ATOM 1 N ASN A 1 1.039 16.834 18.876 1.00 37.41 N ATOM 2 CA ASN A 1 -0.213 16.205 18.364 1.00 36.15 C ATOM 3 C ASN A 1 -0.549 16.779 16.986 1.00 33.97 C ATOM 4 O ASN A 1 0.360 17.056 16.204 1.00 37.18 O ATOM 5 CB ASN A 1 -1.363 16.433 19.344 1.00 37.31 C ATOM 6 HA ASN A 1 -0.062 15.130 18.269 1.00 0.00 H ATOM 7 HB2 ASN A 1 -1.111 15.990 20.308 1.00 0.00 H ATOM 8 HB3 ASN A 1 -1.527 17.504 19.467 1.00 0.00 H ATOM 9 HN3 ASN A 1 0.903 17.862 18.953 1.00 0.00 H ATOM 10 HN2 ASN A 1 1.820 16.635 18.218 1.00 0.00 H ATOM 11 HN1 ASN A 1 1.265 16.442 19.812 1.00 0.00 H ATOM 12 N LEU A 2 -1.834 16.957 16.686 1.00 31.30 N ATOM 13 CA LEU A 2 -2.241 17.479 15.386 1.00 26.46 C ATOM 14 C LEU A 2 -2.781 18.912 15.422 1.00 23.21 C ATOM 15 O LEU A 2 -3.556 19.303 16.308 1.00 19.62 O ATOM 16 CB LEU A 2 -3.262 16.542 14.743 1.00 28.65 C ATOM 17 CG LEU A 2 -3.144 16.286 13.242 1.00 30.04 C ATOM 18 CD1 LEU A 2 -1.790 15.667 12.925 1.00 29.47 C ATOM 19 CD2 LEU A 2 -4.256 15.348 12.805 1.00 31.85 C ATOM 20 HA LEU A 2 -1.334 17.523 14.783 1.00 0.00 H ATOM 21 HB2 LEU A 2 -3.181 15.578 15.245 1.00 0.00 H ATOM 22 HB3 LEU A 2 -4.251 16.963 14.925 1.00 0.00 H ATOM 23 HG LEU A 2 -3.232 17.230 12.705 1.00 0.00 H ATOM 24 HD21 LEU A 2 -4.168 14.405 13.345 1.00 0.00 H ATOM 25 HD22 LEU A 2 -5.221 15.804 13.024 1.00 0.00 H ATOM 26 HD23 LEU A 2 -4.174 15.164 11.734 1.00 0.00 H ATOM 27 HD11 LEU A 2 -0.998 16.348 13.237 1.00 0.00 H ATOM 28 HD12 LEU A 2 -1.690 14.723 13.460 1.00 0.00 H ATOM 29 HD13 LEU A 2 -1.716 15.488 11.852 1.00 0.00 H ATOM 30 H LEU A 2 -2.561 16.720 17.391 1.00 0.00 H ATOM 31 N PHE A 3 -2.337 19.700 14.453 1.00 18.78 N ATOM 32 CA PHE A 3 -2.750 21.081 14.340 1.00 16.26 C ATOM 33 C PHE A 3 -3.475 21.267 13.009 1.00 13.98 C ATOM 34 O PHE A 3 -3.432 20.399 12.149 1.00 14.39 O ATOM 35 CB PHE A 3 -1.519 21.988 14.382 1.00 14.40 C ATOM 36 CG PHE A 3 -0.874 22.074 15.733 1.00 14.85 C ATOM 37 CD1 PHE A 3 -0.303 20.954 16.321 1.00 15.87 C ATOM 38 CD2 PHE A 3 -0.835 23.278 16.416 1.00 16.21 C ATOM 39 CE1 PHE A 3 0.298 21.035 17.576 1.00 15.49 C ATOM 40 CE2 PHE A 3 -0.238 23.367 17.665 1.00 15.76 C ATOM 41 CZ PHE A 3 0.329 22.240 18.243 1.00 17.59 C ATOM 42 HA PHE A 3 -3.413 21.340 15.165 1.00 0.00 H ATOM 43 HB2 PHE A 3 -0.784 21.603 13.674 1.00 0.00 H ATOM 44 HB3 PHE A 3 -1.821 22.991 14.081 1.00 0.00 H ATOM 45 HD2 PHE A 3 -1.279 24.166 15.967 1.00 0.00 H ATOM 46 HE2 PHE A 3 -0.214 24.321 18.192 1.00 0.00 H ATOM 47 HZ PHE A 3 0.799 22.308 19.224 1.00 0.00 H ATOM 48 HE1 PHE A 3 0.742 20.148 18.028 1.00 0.00 H ATOM 49 HD1 PHE A 3 -0.325 20.000 15.795 1.00 0.00 H ATOM 50 H PHE A 3 -1.672 19.313 13.753 1.00 0.00 H ATOM 51 N VAL A 4 -4.144 22.397 12.850 1.00 13.54 N ATOM 52 CA VAL A 4 -4.843 22.691 11.604 1.00 13.12 C ATOM 53 C VAL A 4 -4.520 24.135 11.228 1.00 12.07 C ATOM 54 O VAL A 4 -4.388 24.998 12.108 1.00 12.60 O ATOM 55 CB VAL A 4 -6.377 22.517 11.747 1.00 12.76 C ATOM 56 CG1 VAL A 4 -6.903 23.439 12.837 1.00 14.53 C ATOM 57 CG2 VAL A 4 -7.075 22.813 10.410 1.00 15.20 C ATOM 58 HA VAL A 4 -4.514 21.995 10.833 1.00 0.00 H ATOM 59 HB VAL A 4 -6.592 21.485 12.025 1.00 0.00 H ATOM 60 HG11 VAL A 4 -6.423 23.191 13.784 1.00 0.00 H ATOM 61 HG12 VAL A 4 -6.681 24.473 12.575 1.00 0.00 H ATOM 62 HG13 VAL A 4 -7.981 23.310 12.931 1.00 0.00 H ATOM 63 HG21 VAL A 4 -6.859 23.838 10.108 1.00 0.00 H ATOM 64 HG22 VAL A 4 -6.708 22.124 9.649 1.00 0.00 H ATOM 65 HG23 VAL A 4 -8.151 22.686 10.528 1.00 0.00 H ATOM 66 H VAL A 4 -4.172 23.088 13.627 1.00 0.00 H ATOM 67 N ALA A 5 -4.314 24.390 9.937 1.00 10.23 N ATOM 68 CA ALA A 5 -4.022 25.742 9.483 1.00 8.54 C ATOM 69 C ALA A 5 -5.268 26.627 9.526 1.00 10.54 C ATOM 70 O ALA A 5 -6.335 26.256 9.021 1.00 11.90 O ATOM 71 CB ALA A 5 -3.492 25.701 8.103 1.00 8.56 C ATOM 72 HA ALA A 5 -3.278 26.170 10.155 1.00 0.00 H ATOM 73 HB1 ALA A 5 -2.578 25.107 8.084 1.00 0.00 H ATOM 74 HB2 ALA A 5 -4.234 25.250 7.444 1.00 0.00 H ATOM 75 HB3 ALA A 5 -3.275 26.715 7.768 1.00 0.00 H ATOM 76 H ALA A 5 -4.362 23.615 9.246 1.00 0.00 H ATOM 77 N LEU A 6 -5.130 27.795 10.142 1.00 10.87 N ATOM 78 CA LEU A 6 -6.218 28.770 10.231 1.00 11.37 C ATOM 79 C LEU A 6 -6.341 29.578 8.932 1.00 10.04 C ATOM 80 O LEU A 6 -7.435 29.999 8.566 1.00 11.42 O ATOM 81 CB LEU A 6 -5.978 29.745 11.393 1.00 12.69 C ATOM 82 CG LEU A 6 -6.034 29.214 12.823 1.00 14.52 C ATOM 83 CD1 LEU A 6 -5.809 30.350 13.808 1.00 14.87 C ATOM 84 CD2 LEU A 6 -7.388 28.569 13.052 1.00 17.61 C ATOM 85 HA LEU A 6 -7.140 28.213 10.400 1.00 0.00 H ATOM 86 HB2 LEU A 6 -4.987 30.176 11.250 1.00 0.00 H ATOM 87 HB3 LEU A 6 -6.730 30.530 11.313 1.00 0.00 H ATOM 88 HG LEU A 6 -5.250 28.472 12.976 1.00 0.00 H ATOM 89 HD21 LEU A 6 -8.172 29.311 12.902 1.00 0.00 H ATOM 90 HD22 LEU A 6 -7.522 27.749 12.347 1.00 0.00 H ATOM 91 HD23 LEU A 6 -7.439 28.186 14.071 1.00 0.00 H ATOM 92 HD11 LEU A 6 -4.831 30.797 13.628 1.00 0.00 H ATOM 93 HD12 LEU A 6 -6.584 31.104 13.674 1.00 0.00 H ATOM 94 HD13 LEU A 6 -5.851 29.961 14.825 1.00 0.00 H ATOM 95 H LEU A 6 -4.214 28.026 10.578 1.00 0.00 H ATOM 96 N TYR A 7 -5.220 29.811 8.248 1.00 10.02 N ATOM 97 CA TYR A 7 -5.213 30.592 7.006 1.00 10.20 C ATOM 98 C TYR A 7 -4.227 29.984 6.031 1.00 10.15 C ATOM 99 O TYR A 7 -3.357 29.197 6.425 1.00 10.71 O ATOM 100 CB TYR A 7 -4.719 32.028 7.255 1.00 10.10 C ATOM 101 CG TYR A 7 -5.056 32.622 8.600 1.00 12.77 C ATOM 102 CD1 TYR A 7 -6.351 33.079 8.874 1.00 14.82 C ATOM 103 CD2 TYR A 7 -4.093 32.705 9.608 1.00 10.80 C ATOM 104 CE1 TYR A 7 -6.684 33.598 10.109 1.00 13.82 C ATOM 105 CE2 TYR A 7 -4.417 33.219 10.858 1.00 12.92 C ATOM 106 CZ TYR A 7 -5.724 33.661 11.098 1.00 16.52 C ATOM 107 OH TYR A 7 -6.087 34.139 12.340 1.00 20.23 O ATOM 108 HA TYR A 7 -6.233 30.593 6.622 1.00 0.00 H ATOM 109 HB3 TYR A 7 -5.156 32.668 6.489 1.00 0.00 H ATOM 110 HB2 TYR A 7 -3.634 32.030 7.152 1.00 0.00 H ATOM 111 HD2 TYR A 7 -3.077 32.363 9.412 1.00 0.00 H ATOM 112 HE2 TYR A 7 -3.663 33.277 11.642 1.00 0.00 H ATOM 113 HE1 TYR A 7 -7.696 33.955 10.301 1.00 0.00 H ATOM 114 HD1 TYR A 7 -7.112 33.024 8.096 1.00 0.00 H ATOM 115 HH TYR A 7 -5.951 33.430 13.018 1.00 0.00 H ATOM 116 H TYR A 7 -4.322 29.427 8.606 1.00 0.00 H ATOM 117 N ASP A 8 -4.329 30.421 4.776 1.00 10.85 N ATOM 118 CA ASP A 8 -3.433 29.995 3.705 1.00 10.32 C ATOM 119 C ASP A 8 -2.118 30.727 3.889 1.00 9.06 C ATOM 120 O ASP A 8 -2.098 31.910 4.222 1.00 9.24 O ATOM 121 CB ASP A 8 -3.958 30.436 2.342 1.00 7.25 C ATOM 122 CG ASP A 8 -4.986 29.507 1.757 1.00 12.15 C ATOM 123 OD1 ASP A 8 -5.464 28.571 2.434 1.00 11.54 O ATOM 124 OD2 ASP A 8 -5.334 29.743 0.574 1.00 12.87 O ATOM 125 HA ASP A 8 -3.341 28.910 3.744 1.00 0.00 H ATOM 126 HB2 ASP A 8 -4.408 31.423 2.450 1.00 0.00 H ATOM 127 HB3 ASP A 8 -3.116 30.495 1.652 1.00 0.00 H ATOM 128 H ASP A 8 -5.084 31.099 4.548 1.00 0.00 H ATOM 129 N PHE A 9 -1.031 30.038 3.593 1.00 8.55 N ATOM 130 CA PHE A 9 0.305 30.613 3.662 1.00 9.13 C ATOM 131 C PHE A 9 1.056 29.984 2.510 1.00 8.01 C ATOM 132 O PHE A 9 1.104 28.756 2.383 1.00 5.52 O ATOM 133 CB PHE A 9 1.002 30.291 4.988 1.00 9.00 C ATOM 134 CG PHE A 9 2.481 30.556 4.973 1.00 8.04 C ATOM 135 CD1 PHE A 9 2.972 31.852 4.979 1.00 6.96 C ATOM 136 CD2 PHE A 9 3.385 29.497 4.931 1.00 8.82 C ATOM 137 CE1 PHE A 9 4.343 32.094 4.941 1.00 9.94 C ATOM 138 CE2 PHE A 9 4.760 29.731 4.894 1.00 8.66 C ATOM 139 CZ PHE A 9 5.239 31.027 4.899 1.00 6.60 C ATOM 140 HA PHE A 9 0.269 31.701 3.602 1.00 0.00 H ATOM 141 HB2 PHE A 9 0.551 30.900 5.771 1.00 0.00 H ATOM 142 HB3 PHE A 9 0.843 29.236 5.213 1.00 0.00 H ATOM 143 HD2 PHE A 9 3.013 28.472 4.927 1.00 0.00 H ATOM 144 HE2 PHE A 9 5.456 28.892 4.861 1.00 0.00 H ATOM 145 HZ PHE A 9 6.312 31.214 4.870 1.00 0.00 H ATOM 146 HE1 PHE A 9 4.716 33.118 4.944 1.00 0.00 H ATOM 147 HD1 PHE A 9 2.277 32.691 5.014 1.00 0.00 H ATOM 148 H PHE A 9 -1.133 29.046 3.299 1.00 0.00 H ATOM 149 N VAL A 10 1.615 30.827 1.659 1.00 8.57 N ATOM 150 CA VAL A 10 2.347 30.368 0.489 1.00 12.09 C ATOM 151 C VAL A 10 3.852 30.405 0.746 1.00 11.09 C ATOM 152 O VAL A 10 4.386 31.426 1.147 1.00 11.55 O ATOM 153 CB VAL A 10 2.041 31.258 -0.747 1.00 14.12 C ATOM 154 CG1 VAL A 10 2.414 30.519 -2.006 1.00 17.14 C ATOM 155 CG2 VAL A 10 0.591 31.677 -0.770 1.00 15.67 C ATOM 156 HA VAL A 10 2.027 29.345 0.291 1.00 0.00 H ATOM 157 HB VAL A 10 2.638 32.168 -0.683 1.00 0.00 H ATOM 158 HG11 VAL A 10 3.477 30.281 -1.984 1.00 0.00 H ATOM 159 HG12 VAL A 10 1.835 29.598 -2.070 1.00 0.00 H ATOM 160 HG13 VAL A 10 2.198 31.146 -2.871 1.00 0.00 H ATOM 161 HG21 VAL A 10 -0.041 30.790 -0.813 1.00 0.00 H ATOM 162 HG22 VAL A 10 0.363 32.244 0.133 1.00 0.00 H ATOM 163 HG23 VAL A 10 0.408 32.299 -1.646 1.00 0.00 H ATOM 164 H VAL A 10 1.529 31.849 1.831 1.00 0.00 H ATOM 165 N ALA A 11 4.523 29.285 0.506 1.00 11.13 N ATOM 166 CA ALA A 11 5.965 29.149 0.700 1.00 13.28 C ATOM 167 C ALA A 11 6.733 30.194 -0.084 1.00 16.66 C ATOM 168 O ALA A 11 6.432 30.444 -1.254 1.00 16.95 O ATOM 169 CB ALA A 11 6.410 27.773 0.276 1.00 14.29 C ATOM 170 HA ALA A 11 6.175 29.297 1.759 1.00 0.00 H ATOM 171 HB1 ALA A 11 5.893 27.024 0.876 1.00 0.00 H ATOM 172 HB2 ALA A 11 6.172 27.624 -0.777 1.00 0.00 H ATOM 173 HB3 ALA A 11 7.486 27.679 0.423 1.00 0.00 H ATOM 174 H ALA A 11 3.993 28.459 0.161 1.00 0.00 H ATOM 175 N SER A 12 7.758 30.749 0.552 1.00 18.23 N ATOM 176 CA SER A 12 8.593 31.792 -0.039 1.00 22.12 C ATOM 177 C SER A 12 10.085 31.464 0.076 1.00 23.12 C ATOM 178 O SER A 12 10.895 32.349 0.364 1.00 24.62 O ATOM 179 CB SER A 12 8.316 33.111 0.688 1.00 22.40 C ATOM 180 OG SER A 12 8.503 32.960 2.091 1.00 26.48 O ATOM 181 HA SER A 12 8.347 31.866 -1.098 1.00 0.00 H ATOM 182 HB2 SER A 12 7.288 33.418 0.494 1.00 0.00 H ATOM 183 HB3 SER A 12 8.998 33.875 0.316 1.00 0.00 H ATOM 184 HG SER A 12 8.319 33.822 2.542 1.00 0.00 H ATOM 185 H SER A 12 7.977 30.426 1.516 1.00 0.00 H ATOM 186 N GLY A 13 10.446 30.204 -0.156 1.00 23.63 N ATOM 187 CA GLY A 13 11.837 29.801 -0.035 1.00 24.26 C ATOM 188 C GLY A 13 12.307 29.893 1.409 1.00 26.15 C ATOM 189 O GLY A 13 11.488 30.017 2.324 1.00 27.50 O ATOM 190 HA3 GLY A 13 12.453 30.454 -0.653 1.00 0.00 H ATOM 191 HA2 GLY A 13 11.942 28.772 -0.380 1.00 0.00 H ATOM 192 H GLY A 13 9.727 29.503 -0.426 1.00 0.00 H ATOM 193 N ASP A 14 13.619 29.832 1.633 1.00 25.40 N ATOM 194 CA ASP A 14 14.169 29.905 2.986 1.00 25.46 C ATOM 195 C ASP A 14 13.634 28.783 3.884 1.00 22.74 C ATOM 196 O ASP A 14 13.407 28.983 5.079 1.00 21.33 O ATOM 197 CB ASP A 14 13.863 31.270 3.606 1.00 30.88 C ATOM 198 CG ASP A 14 14.200 32.414 2.673 1.00 37.30 C ATOM 199 OD1 ASP A 14 15.408 32.661 2.459 1.00 41.94 O ATOM 200 OD2 ASP A 14 13.265 33.043 2.125 1.00 38.24 O ATOM 201 HA ASP A 14 15.249 29.776 2.909 1.00 0.00 H ATOM 202 HB2 ASP A 14 12.801 31.315 3.847 1.00 0.00 H ATOM 203 HB3 ASP A 14 14.447 31.379 4.520 1.00 0.00 H ATOM 204 H ASP A 14 14.267 29.730 0.826 1.00 0.00 H ATOM 205 N ASN A 15 13.404 27.619 3.283 1.00 19.57 N ATOM 206 CA ASN A 15 12.914 26.438 3.994 1.00 16.54 C ATOM 207 C ASN A 15 11.468 26.515 4.478 1.00 13.82 C ATOM 208 O ASN A 15 11.082 25.790 5.401 1.00 14.22 O ATOM 209 CB ASN A 15 13.830 26.093 5.180 1.00 19.19 C ATOM 210 CG ASN A 15 15.254 25.776 4.755 1.00 21.53 C ATOM 211 OD1 ASN A 15 16.219 26.242 5.378 1.00 24.67 O ATOM 212 ND2 ASN A 15 15.398 24.973 3.709 1.00 20.74 N ATOM 213 HA ASN A 15 12.935 25.648 3.243 1.00 0.00 H ATOM 214 HB2 ASN A 15 13.851 26.943 5.862 1.00 0.00 H ATOM 215 HB3 ASN A 15 13.419 25.225 5.696 1.00 0.00 H ATOM 216 HD22 ASN A 15 14.559 24.605 3.216 1.00 0.00 H ATOM 217 HD21 ASN A 15 16.350 24.711 3.382 1.00 0.00 H ATOM 218 H ASN A 15 13.581 27.545 2.261 1.00 0.00 H ATOM 219 N THR A 16 10.665 27.378 3.873 1.00 10.85 N ATOM 220 CA THR A 16 9.268 27.496 4.278 1.00 8.77 C ATOM 221 C THR A 16 8.413 26.458 3.535 1.00 10.75 C ATOM 222 O THR A 16 8.841 25.897 2.515 1.00 8.68 O ATOM 223 CB THR A 16 8.709 28.932 4.049 1.00 10.94 C ATOM 224 OG1 THR A 16 8.924 29.318 2.694 1.00 10.52 O ATOM 225 CG2 THR A 16 9.384 29.949 4.988 1.00 9.76 C ATOM 226 HA THR A 16 9.218 27.301 5.349 1.00 0.00 H ATOM 227 HB THR A 16 7.641 28.921 4.268 1.00 0.00 H ATOM 228 HG1 THR A 16 9.895 29.307 2.499 1.00 0.00 H ATOM 229 HG23 THR A 16 9.218 29.651 6.023 1.00 0.00 H ATOM 230 HG21 THR A 16 10.454 29.976 4.783 1.00 0.00 H ATOM 231 HG22 THR A 16 8.956 30.937 4.819 1.00 0.00 H ATOM 232 H THR A 16 11.033 27.975 3.105 1.00 0.00 H ATOM 233 N LEU A 17 7.212 26.211 4.056 1.00 9.20 N ATOM 234 CA LEU A 17 6.293 25.239 3.501 1.00 8.03 C ATOM 235 C LEU A 17 4.926 25.876 3.327 1.00 8.68 C ATOM 236 O LEU A 17 4.441 26.568 4.228 1.00 8.03 O ATOM 237 CB LEU A 17 6.154 24.061 4.480 1.00 6.96 C ATOM 238 CG LEU A 17 5.132 22.967 4.182 1.00 6.88 C ATOM 239 CD1 LEU A 17 5.646 22.057 3.078 1.00 6.96 C ATOM 240 CD2 LEU A 17 4.887 22.145 5.426 1.00 10.38 C ATOM 241 HA LEU A 17 6.672 24.894 2.539 1.00 0.00 H ATOM 242 HB2 LEU A 17 7.130 23.579 4.540 1.00 0.00 H ATOM 243 HB3 LEU A 17 5.897 24.482 5.452 1.00 0.00 H ATOM 244 HG LEU A 17 4.202 23.436 3.860 1.00 0.00 H ATOM 245 HD21 LEU A 17 5.823 21.688 5.748 1.00 0.00 H ATOM 246 HD22 LEU A 17 4.505 22.790 6.217 1.00 0.00 H ATOM 247 HD23 LEU A 17 4.157 21.366 5.207 1.00 0.00 H ATOM 248 HD11 LEU A 17 5.816 22.644 2.175 1.00 0.00 H ATOM 249 HD12 LEU A 17 6.582 21.596 3.395 1.00 0.00 H ATOM 250 HD13 LEU A 17 4.908 21.281 2.875 1.00 0.00 H ATOM 251 H LEU A 17 6.920 26.742 4.902 1.00 0.00 H ATOM 252 N SER A 18 4.300 25.648 2.177 1.00 8.80 N ATOM 253 CA SER A 18 2.959 26.183 1.946 1.00 9.01 C ATOM 254 C SER A 18 1.963 25.328 2.713 1.00 9.55 C ATOM 255 O SER A 18 2.119 24.114 2.812 1.00 10.42 O ATOM 256 CB SER A 18 2.580 26.128 0.465 1.00 8.26 C ATOM 257 OG SER A 18 3.404 26.964 -0.307 1.00 8.78 O ATOM 258 HA SER A 18 2.944 27.222 2.275 1.00 0.00 H ATOM 259 HB2 SER A 18 1.544 26.448 0.352 1.00 0.00 H ATOM 260 HB3 SER A 18 2.683 25.103 0.110 1.00 0.00 H ATOM 261 HG SER A 18 3.133 26.906 -1.258 1.00 0.00 H ATOM 262 H SER A 18 4.767 25.086 1.437 1.00 0.00 H ATOM 263 N ILE A 19 0.945 25.967 3.267 1.00 10.69 N ATOM 264 CA ILE A 19 -0.094 25.281 4.006 1.00 10.95 C ATOM 265 C ILE A 19 -1.443 25.916 3.603 1.00 11.50 C ATOM 266 O ILE A 19 -1.533 27.132 3.383 1.00 11.05 O ATOM 267 CB ILE A 19 0.155 25.354 5.563 1.00 12.33 C ATOM 268 CG1 ILE A 19 0.731 24.027 6.092 1.00 12.25 C ATOM 269 CG2 ILE A 19 -1.145 25.622 6.253 1.00 14.33 C ATOM 270 CD1 ILE A 19 -0.335 23.044 6.680 1.00 13.70 C ATOM 271 HA ILE A 19 -0.096 24.219 3.761 1.00 0.00 H ATOM 272 HB ILE A 19 0.870 26.152 5.762 1.00 0.00 H ATOM 273 HG12 ILE A 19 1.240 23.525 5.269 1.00 0.00 H ATOM 274 HG13 ILE A 19 1.451 24.257 6.877 1.00 0.00 H ATOM 275 HD11 ILE A 19 -0.847 23.522 7.515 1.00 0.00 H ATOM 276 HD12 ILE A 19 -1.059 22.789 5.906 1.00 0.00 H ATOM 277 HD13 ILE A 19 0.161 22.138 7.028 1.00 0.00 H ATOM 278 HG21 ILE A 19 -1.553 26.569 5.901 1.00 0.00 H ATOM 279 HG22 ILE A 19 -1.846 24.818 6.030 1.00 0.00 H ATOM 280 HG23 ILE A 19 -0.980 25.674 7.329 1.00 0.00 H ATOM 281 H ILE A 19 0.889 27.001 3.168 1.00 0.00 H ATOM 282 N THR A 20 -2.475 25.086 3.493 1.00 9.69 N ATOM 283 CA THR A 20 -3.802 25.544 3.105 1.00 10.51 C ATOM 284 C THR A 20 -4.757 25.565 4.304 1.00 9.88 C ATOM 285 O THR A 20 -4.723 24.669 5.130 1.00 9.34 O ATOM 286 CB THR A 20 -4.368 24.597 2.043 1.00 11.31 C ATOM 287 OG1 THR A 20 -3.379 24.394 1.021 1.00 12.85 O ATOM 288 CG2 THR A 20 -5.640 25.167 1.435 1.00 12.68 C ATOM 289 HA THR A 20 -3.712 26.557 2.714 1.00 0.00 H ATOM 290 HB THR A 20 -4.616 23.644 2.510 1.00 0.00 H ATOM 291 HG1 THR A 20 -2.567 23.997 1.424 1.00 0.00 H ATOM 292 HG23 THR A 20 -6.381 25.316 2.220 1.00 0.00 H ATOM 293 HG21 THR A 20 -5.417 26.121 0.958 1.00 0.00 H ATOM 294 HG22 THR A 20 -6.030 24.471 0.693 1.00 0.00 H ATOM 295 H THR A 20 -2.330 24.075 3.691 1.00 0.00 H ATOM 296 N LYS A 21 -5.615 26.574 4.392 1.00 10.83 N ATOM 297 CA LYS A 21 -6.578 26.652 5.484 1.00 11.01 C ATOM 298 C LYS A 21 -7.307 25.313 5.582 1.00 11.26 C ATOM 299 O LYS A 21 -7.741 24.759 4.564 1.00 9.70 O ATOM 300 CB LYS A 21 -7.614 27.750 5.229 1.00 12.57 C ATOM 301 CG LYS A 21 -8.740 27.701 6.262 1.00 17.48 C ATOM 302 CD LYS A 21 -9.778 28.769 6.053 1.00 23.18 C ATOM 303 CE LYS A 21 -11.051 28.406 6.816 1.00 28.57 C ATOM 304 NZ LYS A 21 -11.725 27.176 6.265 1.00 32.81 N ATOM 305 HA LYS A 21 -6.044 26.882 6.406 1.00 0.00 H ATOM 306 HB2 LYS A 21 -7.123 28.722 5.284 1.00 0.00 H ATOM 307 HB3 LYS A 21 -8.038 27.614 4.234 1.00 0.00 H ATOM 308 HG2 LYS A 21 -9.226 26.727 6.200 1.00 0.00 H ATOM 309 HG3 LYS A 21 -8.307 27.827 7.254 1.00 0.00 H ATOM 310 HD2 LYS A 21 -9.396 29.722 6.418 1.00 0.00 H ATOM 311 HD3 LYS A 21 -10.004 28.852 4.990 1.00 0.00 H ATOM 312 HE2 LYS A 21 -11.746 29.243 6.754 1.00 0.00 H ATOM 313 HE3 LYS A 21 -10.794 28.226 7.860 1.00 0.00 H ATOM 314 HZ1 LYS A 21 -11.983 27.340 5.271 1.00 0.00 H ATOM 315 HZ2 LYS A 21 -11.073 26.368 6.327 1.00 0.00 H ATOM 316 HZ3 LYS A 21 -12.582 26.975 6.818 1.00 0.00 H ATOM 317 H LYS A 21 -5.600 27.322 3.669 1.00 0.00 H ATOM 318 N GLY A 22 -7.418 24.791 6.799 1.00 11.10 N ATOM 319 CA GLY A 22 -8.095 23.524 6.988 1.00 11.48 C ATOM 320 C GLY A 22 -7.183 22.315 6.899 1.00 12.06 C ATOM 321 O GLY A 22 -7.590 21.214 7.268 1.00 14.61 O ATOM 322 HA3 GLY A 22 -8.865 23.429 6.222 1.00 0.00 H ATOM 323 HA2 GLY A 22 -8.562 23.529 7.973 1.00 0.00 H ATOM 324 H GLY A 22 -7.018 25.293 7.617 1.00 0.00 H ATOM 325 N GLU A 23 -5.965 22.498 6.405 1.00 9.43 N ATOM 326 CA GLU A 23 -5.024 21.387 6.294 1.00 11.05 C ATOM 327 C GLU A 23 -4.454 20.982 7.671 1.00 11.68 C ATOM 328 O GLU A 23 -4.125 21.832 8.499 1.00 10.69 O ATOM 329 CB GLU A 23 -3.882 21.750 5.339 1.00 11.25 C ATOM 330 CG GLU A 23 -2.932 20.604 4.993 1.00 12.26 C ATOM 331 CD GLU A 23 -1.715 21.052 4.196 1.00 12.83 C ATOM 332 OE1 GLU A 23 -1.498 22.265 4.045 1.00 13.41 O ATOM 333 OE2 GLU A 23 -0.949 20.187 3.730 1.00 15.90 O ATOM 334 HA GLU A 23 -5.570 20.533 5.894 1.00 0.00 H ATOM 335 HB2 GLU A 23 -4.322 22.115 4.411 1.00 0.00 H ATOM 336 HB3 GLU A 23 -3.297 22.546 5.800 1.00 0.00 H ATOM 337 HG2 GLU A 23 -2.589 20.146 5.921 1.00 0.00 H ATOM 338 HG3 GLU A 23 -3.479 19.866 4.405 1.00 0.00 H ATOM 339 H GLU A 23 -5.676 23.447 6.092 1.00 0.00 H ATOM 340 N LYS A 24 -4.352 19.678 7.908 1.00 12.22 N ATOM 341 CA LYS A 24 -3.819 19.200 9.172 1.00 12.55 C ATOM 342 C LYS A 24 -2.309 19.060 9.090 1.00 12.15 C ATOM 343 O LYS A 24 -1.765 18.791 8.021 1.00 11.64 O ATOM 344 CB LYS A 24 -4.487 17.886 9.562 1.00 13.69 C ATOM 345 CG LYS A 24 -5.922 18.100 10.063 1.00 18.18 C ATOM 346 CD LYS A 24 -6.664 16.793 10.402 1.00 25.35 C ATOM 347 CE LYS A 24 -6.846 15.895 9.174 1.00 30.13 C ATOM 348 NZ LYS A 24 -7.644 14.656 9.450 1.00 32.11 N ATOM 349 HA LYS A 24 -4.040 19.929 9.952 1.00 0.00 H ATOM 350 HB2 LYS A 24 -4.511 17.231 8.691 1.00 0.00 H ATOM 351 HB3 LYS A 24 -3.904 17.415 10.353 1.00 0.00 H ATOM 352 HG2 LYS A 24 -5.884 18.717 10.961 1.00 0.00 H ATOM 353 HG3 LYS A 24 -6.483 18.623 9.288 1.00 0.00 H ATOM 354 HD2 LYS A 24 -6.092 16.249 11.153 1.00 0.00 H ATOM 355 HD3 LYS A 24 -7.646 17.041 10.804 1.00 0.00 H ATOM 356 HE2 LYS A 24 -5.861 15.598 8.815 1.00 0.00 H ATOM 357 HE3 LYS A 24 -7.356 16.468 8.400 1.00 0.00 H ATOM 358 HZ1 LYS A 24 -7.164 14.092 10.180 1.00 0.00 H ATOM 359 HZ2 LYS A 24 -8.592 14.923 9.784 1.00 0.00 H ATOM 360 HZ3 LYS A 24 -7.727 14.097 8.577 1.00 0.00 H ATOM 361 H LYS A 24 -4.656 18.996 7.184 1.00 0.00 H ATOM 362 N LEU A 25 -1.636 19.253 10.225 1.00 13.13 N ATOM 363 CA LEU A 25 -0.180 19.170 10.295 1.00 13.44 C ATOM 364 C LEU A 25 0.373 18.848 11.679 1.00 11.69 C ATOM 365 O LEU A 25 -0.302 19.015 12.685 1.00 10.75 O ATOM 366 CB LEU A 25 0.464 20.466 9.751 1.00 17.40 C ATOM 367 CG LEU A 25 0.336 21.925 10.243 1.00 20.61 C ATOM 368 CD1 LEU A 25 -1.095 22.405 10.295 1.00 22.78 C ATOM 369 CD2 LEU A 25 1.022 22.127 11.576 1.00 22.82 C ATOM 370 HA LEU A 25 0.090 18.322 9.665 1.00 0.00 H ATOM 371 HB2 LEU A 25 1.535 20.266 9.789 1.00 0.00 H ATOM 372 HB3 LEU A 25 0.140 20.507 8.711 1.00 0.00 H ATOM 373 HG LEU A 25 0.847 22.538 9.501 1.00 0.00 H ATOM 374 HD21 LEU A 25 0.568 21.472 12.320 1.00 0.00 H ATOM 375 HD22 LEU A 25 2.081 21.889 11.478 1.00 0.00 H ATOM 376 HD23 LEU A 25 0.909 23.165 11.887 1.00 0.00 H ATOM 377 HD11 LEU A 25 -1.531 22.351 9.298 1.00 0.00 H ATOM 378 HD12 LEU A 25 -1.664 21.773 10.977 1.00 0.00 H ATOM 379 HD13 LEU A 25 -1.118 23.436 10.648 1.00 0.00 H ATOM 380 H LEU A 25 -2.168 19.471 11.092 1.00 0.00 H ATOM 381 N ARG A 26 1.608 18.358 11.695 1.00 13.50 N ATOM 382 CA ARG A 26 2.329 18.007 12.913 1.00 15.32 C ATOM 383 C ARG A 26 3.337 19.116 13.159 1.00 13.98 C ATOM 384 O ARG A 26 3.962 19.593 12.209 1.00 15.12 O ATOM 385 CB ARG A 26 3.070 16.675 12.707 1.00 19.34 C ATOM 386 CG ARG A 26 4.112 16.301 13.768 1.00 24.25 C ATOM 387 CD ARG A 26 3.481 15.850 15.074 1.00 27.86 C ATOM 388 NE ARG A 26 4.371 14.989 15.852 1.00 30.48 N ATOM 389 CZ ARG A 26 4.459 13.669 15.701 1.00 32.71 C ATOM 390 NH1 ARG A 26 3.720 13.043 14.793 1.00 33.79 N ATOM 391 NH2 ARG A 26 5.237 12.958 16.502 1.00 34.20 N ATOM 392 HA ARG A 26 1.648 17.897 13.757 1.00 0.00 H ATOM 393 HB2 ARG A 26 2.324 15.881 12.681 1.00 0.00 H ATOM 394 HB3 ARG A 26 3.580 16.725 11.745 1.00 0.00 H ATOM 395 HG2 ARG A 26 4.730 15.491 13.380 1.00 0.00 H ATOM 396 HG3 ARG A 26 4.738 17.171 13.965 1.00 0.00 H ATOM 397 HD2 ARG A 26 2.567 15.299 14.850 1.00 0.00 H ATOM 398 HD3 ARG A 26 3.237 16.731 15.668 1.00 0.00 H ATOM 399 HE ARG A 26 4.975 15.437 16.570 1.00 0.00 H ATOM 400 HH12 ARG A 26 3.796 12.012 14.682 1.00 0.00 H ATOM 401 HH11 ARG A 26 3.066 13.584 14.192 1.00 0.00 H ATOM 402 HH22 ARG A 26 5.304 11.927 16.382 1.00 0.00 H ATOM 403 HH21 ARG A 26 5.782 13.430 17.252 1.00 0.00 H ATOM 404 H ARG A 26 2.089 18.216 10.784 1.00 0.00 H ATOM 405 N VAL A 27 3.418 19.594 14.400 1.00 13.31 N ATOM 406 CA VAL A 27 4.384 20.629 14.757 1.00 13.38 C ATOM 407 C VAL A 27 5.603 19.935 15.367 1.00 12.05 C ATOM 408 O VAL A 27 5.477 19.207 16.360 1.00 13.16 O ATOM 409 CB VAL A 27 3.811 21.661 15.763 1.00 14.98 C ATOM 410 CG1 VAL A 27 4.929 22.584 16.254 1.00 15.07 C ATOM 411 CG2 VAL A 27 2.723 22.488 15.101 1.00 13.70 C ATOM 412 HA VAL A 27 4.646 21.186 13.858 1.00 0.00 H ATOM 413 HB VAL A 27 3.385 21.125 16.611 1.00 0.00 H ATOM 414 HG11 VAL A 27 5.699 21.990 16.746 1.00 0.00 H ATOM 415 HG12 VAL A 27 5.363 23.111 15.404 1.00 0.00 H ATOM 416 HG13 VAL A 27 4.519 23.306 16.960 1.00 0.00 H ATOM 417 HG21 VAL A 27 3.141 23.017 14.244 1.00 0.00 H ATOM 418 HG22 VAL A 27 1.921 21.830 14.767 1.00 0.00 H ATOM 419 HG23 VAL A 27 2.329 23.209 15.818 1.00 0.00 H ATOM 420 H VAL A 27 2.779 19.222 15.131 1.00 0.00 H ATOM 421 N LEU A 28 6.764 20.142 14.746 1.00 10.74 N ATOM 422 CA LEU A 28 8.023 19.530 15.174 1.00 11.30 C ATOM 423 C LEU A 28 8.962 20.419 15.988 1.00 10.78 C ATOM 424 O LEU A 28 9.946 19.939 16.547 1.00 12.50 O ATOM 425 CB LEU A 28 8.779 18.969 13.954 1.00 11.06 C ATOM 426 CG LEU A 28 8.050 17.968 13.054 1.00 10.52 C ATOM 427 CD1 LEU A 28 9.027 17.421 12.026 1.00 8.92 C ATOM 428 CD2 LEU A 28 7.456 16.844 13.888 1.00 9.98 C ATOM 429 HA LEU A 28 7.718 18.739 15.860 1.00 0.00 H ATOM 430 HB2 LEU A 28 9.064 19.817 13.331 1.00 0.00 H ATOM 431 HB3 LEU A 28 9.676 18.476 14.327 1.00 0.00 H ATOM 432 HG LEU A 28 7.231 18.468 12.537 1.00 0.00 H ATOM 433 HD21 LEU A 28 8.254 16.328 14.421 1.00 0.00 H ATOM 434 HD22 LEU A 28 6.748 17.260 14.605 1.00 0.00 H ATOM 435 HD23 LEU A 28 6.941 16.141 13.234 1.00 0.00 H ATOM 436 HD11 LEU A 28 9.416 18.242 11.423 1.00 0.00 H ATOM 437 HD12 LEU A 28 9.850 16.923 12.538 1.00 0.00 H ATOM 438 HD13 LEU A 28 8.513 16.707 11.382 1.00 0.00 H ATOM 439 H LEU A 28 6.776 20.769 13.917 1.00 0.00 H ATOM 440 N GLY A 29 8.681 21.710 16.038 1.00 10.07 N ATOM 441 CA GLY A 29 9.537 22.609 16.780 1.00 11.10 C ATOM 442 C GLY A 29 9.263 24.061 16.444 1.00 11.45 C ATOM 443 O GLY A 29 8.408 24.354 15.602 1.00 11.84 O ATOM 444 HA3 GLY A 29 10.576 22.382 16.542 1.00 0.00 H ATOM 445 HA2 GLY A 29 9.368 22.456 17.846 1.00 0.00 H ATOM 446 H GLY A 29 7.844 22.079 15.543 1.00 0.00 H ATOM 447 N TYR A 30 10.006 24.958 17.088 1.00 12.45 N ATOM 448 CA TYR A 30 9.863 26.406 16.915 1.00 13.92 C ATOM 449 C TYR A 30 11.224 27.068 16.806 1.00 15.25 C ATOM 450 O TYR A 30 12.226 26.506 17.246 1.00 17.70 O ATOM 451 CB TYR A 30 9.145 27.001 18.128 1.00 13.40 C ATOM 452 CG TYR A 30 7.772 26.424 18.345 1.00 14.68 C ATOM 453 CD1 TYR A 30 7.595 25.259 19.081 1.00 16.55 C ATOM 454 CD2 TYR A 30 6.653 27.019 17.773 1.00 15.04 C ATOM 455 CE1 TYR A 30 6.335 24.695 19.237 1.00 16.58 C ATOM 456 CE2 TYR A 30 5.398 26.471 17.924 1.00 17.55 C ATOM 457 CZ TYR A 30 5.245 25.311 18.654 1.00 17.41 C ATOM 458 OH TYR A 30 3.992 24.763 18.794 1.00 23.33 O ATOM 459 HA TYR A 30 9.292 26.583 16.003 1.00 0.00 H ATOM 460 HB3 TYR A 30 9.050 28.077 17.982 1.00 0.00 H ATOM 461 HB2 TYR A 30 9.747 26.808 19.016 1.00 0.00 H ATOM 462 HD2 TYR A 30 6.771 27.935 17.195 1.00 0.00 H ATOM 463 HE2 TYR A 30 4.532 26.951 17.469 1.00 0.00 H ATOM 464 HE1 TYR A 30 6.208 23.778 19.812 1.00 0.00 H ATOM 465 HD1 TYR A 30 8.458 24.780 19.543 1.00 0.00 H ATOM 466 HH TYR A 30 4.052 23.940 19.341 1.00 0.00 H ATOM 467 H TYR A 30 10.729 24.612 17.751 1.00 0.00 H ATOM 468 N ASN A 31 11.263 28.256 16.213 1.00 16.32 N ATOM 469 CA ASN A 31 12.512 28.998 16.101 1.00 17.53 C ATOM 470 C ASN A 31 12.703 29.746 17.430 1.00 19.31 C ATOM 471 O ASN A 31 11.837 29.684 18.311 1.00 19.36 O ATOM 472 CB ASN A 31 12.475 29.965 14.911 1.00 14.89 C ATOM 473 CG ASN A 31 11.579 31.155 15.154 1.00 14.49 C ATOM 474 OD1 ASN A 31 10.562 31.059 15.847 1.00 13.37 O ATOM 475 ND2 ASN A 31 11.964 32.298 14.608 1.00 12.82 N ATOM 476 HA ASN A 31 13.350 28.325 15.918 1.00 0.00 H ATOM 477 HB2 ASN A 31 13.487 30.323 14.721 1.00 0.00 H ATOM 478 HB3 ASN A 31 12.111 29.427 14.036 1.00 0.00 H ATOM 479 HD22 ASN A 31 12.828 32.333 14.031 1.00 0.00 H ATOM 480 HD21 ASN A 31 11.402 33.160 14.756 1.00 0.00 H ATOM 481 H ASN A 31 10.389 28.663 15.823 1.00 0.00 H ATOM 482 N HIS A 32 13.798 30.492 17.541 1.00 22.79 N ATOM 483 CA HIS A 32 14.152 31.239 18.755 1.00 27.42 C ATOM 484 C HIS A 32 13.048 32.057 19.436 1.00 28.17 C ATOM 485 O HIS A 32 12.837 31.939 20.640 1.00 29.57 O ATOM 486 CB HIS A 32 15.384 32.129 18.508 1.00 30.77 C ATOM 487 CG HIS A 32 15.186 33.183 17.454 1.00 35.92 C ATOM 488 ND1 HIS A 32 15.100 32.890 16.109 1.00 37.57 N ATOM 489 CD2 HIS A 32 15.085 34.531 17.548 1.00 37.13 C ATOM 490 CE1 HIS A 32 14.957 34.008 15.420 1.00 37.73 C ATOM 491 NE2 HIS A 32 14.945 35.019 16.270 1.00 38.10 N ATOM 492 HA HIS A 32 14.364 30.445 19.471 1.00 0.00 H ATOM 493 HB2 HIS A 32 15.640 32.626 19.444 1.00 0.00 H ATOM 494 HB3 HIS A 32 16.211 31.489 18.200 1.00 0.00 H ATOM 495 HD2 HIS A 32 15.110 35.119 18.466 1.00 0.00 H ATOM 496 HE1 HIS A 32 14.865 34.083 14.337 1.00 0.00 H ATOM 497 H HIS A 32 14.439 30.550 16.724 1.00 0.00 H ATOM 498 N ASN A 33 12.331 32.862 18.664 1.00 26.77 N ATOM 499 CA ASN A 33 11.276 33.697 19.218 1.00 24.69 C ATOM 500 C ASN A 33 9.860 33.133 19.087 1.00 23.97 C ATOM 501 O ASN A 33 8.890 33.873 19.209 1.00 25.66 O ATOM 502 CB ASN A 33 11.339 35.092 18.591 1.00 24.35 C ATOM 503 CG ASN A 33 11.097 35.094 17.077 1.00 23.99 C ATOM 504 OD1 ASN A 33 11.270 36.122 16.433 1.00 27.57 O ATOM 505 ND2 ASN A 33 10.710 33.961 16.507 1.00 22.11 N ATOM 506 HA ASN A 33 11.471 33.735 20.290 1.00 0.00 H ATOM 507 HB2 ASN A 33 10.581 35.717 19.063 1.00 0.00 H ATOM 508 HB3 ASN A 33 12.326 35.513 18.783 1.00 0.00 H ATOM 509 HD22 ASN A 33 10.573 33.108 17.086 1.00 0.00 H ATOM 510 HD21 ASN A 33 10.543 33.925 15.481 1.00 0.00 H ATOM 511 H ASN A 33 12.526 32.897 17.643 1.00 0.00 H ATOM 512 N GLY A 34 9.740 31.851 18.766 1.00 22.15 N ATOM 513 CA GLY A 34 8.425 31.240 18.629 1.00 20.12 C ATOM 514 C GLY A 34 7.547 31.689 17.461 1.00 18.61 C ATOM 515 O GLY A 34 6.444 31.154 17.280 1.00 15.26 O ATOM 516 HA3 GLY A 34 7.874 31.445 19.547 1.00 0.00 H ATOM 517 HA2 GLY A 34 8.575 30.165 18.529 1.00 0.00 H ATOM 518 H GLY A 34 10.593 31.277 18.611 1.00 0.00 H ATOM 519 N GLU A 35 8.007 32.665 16.677 1.00 16.25 N ATOM 520 CA GLU A 35 7.233 33.168 15.531 1.00 15.68 C ATOM 521 C GLU A 35 7.078 32.205 14.346 1.00 13.68 C ATOM 522 O GLU A 35 6.151 32.350 13.547 1.00 12.00 O ATOM 523 CB GLU A 35 7.827 34.471 15.007 1.00 18.14 C ATOM 524 CG GLU A 35 7.587 35.679 15.898 1.00 24.15 C ATOM 525 CD GLU A 35 8.189 36.974 15.340 1.00 26.84 C ATOM 526 OE1 GLU A 35 8.878 36.944 14.292 1.00 28.50 O ATOM 527 OE2 GLU A 35 7.970 38.033 15.967 1.00 31.61 O ATOM 528 HA GLU A 35 6.234 33.309 15.944 1.00 0.00 H ATOM 529 HB2 GLU A 35 8.903 34.336 14.900 1.00 0.00 H ATOM 530 HB3 GLU A 35 7.389 34.676 14.030 1.00 0.00 H ATOM 531 HG2 GLU A 35 6.512 35.818 16.011 1.00 0.00 H ATOM 532 HG3 GLU A 35 8.031 35.483 16.874 1.00 0.00 H ATOM 533 H GLU A 35 8.938 33.082 16.881 1.00 0.00 H ATOM 534 N TRP A 36 8.020 31.284 14.197 1.00 10.91 N ATOM 535 CA TRP A 36 7.989 30.325 13.092 1.00 11.34 C ATOM 536 C TRP A 36 7.978 28.935 13.693 1.00 10.90 C ATOM 537 O TRP A 36 8.589 28.701 14.734 1.00 10.85 O ATOM 538 CB TRP A 36 9.238 30.467 12.203 1.00 10.60 C ATOM 539 CG TRP A 36 9.265 31.691 11.304 1.00 10.39 C ATOM 540 CD1 TRP A 36 9.942 32.870 11.520 1.00 10.32 C ATOM 541 CD2 TRP A 36 8.617 31.832 10.030 1.00 10.48 C ATOM 542 NE1 TRP A 36 9.752 33.723 10.460 1.00 9.77 N ATOM 543 CE2 TRP A 36 8.947 33.115 9.530 1.00 10.34 C ATOM 544 CE3 TRP A 36 7.789 31.000 9.260 1.00 9.21 C ATOM 545 CZ2 TRP A 36 8.476 33.582 8.295 1.00 9.81 C ATOM 546 CZ3 TRP A 36 7.317 31.464 8.038 1.00 8.45 C ATOM 547 CH2 TRP A 36 7.664 32.748 7.567 1.00 12.01 C ATOM 548 HA TRP A 36 7.107 30.507 12.478 1.00 0.00 H ATOM 549 HB2 TRP A 36 10.111 30.509 12.854 1.00 0.00 H ATOM 550 HB3 TRP A 36 9.301 29.583 11.569 1.00 0.00 H ATOM 551 HE1 TRP A 36 10.155 34.678 10.376 1.00 0.00 H ATOM 552 HD1 TRP A 36 10.541 33.094 12.403 1.00 0.00 H ATOM 553 HZ2 TRP A 36 8.745 34.572 7.926 1.00 0.00 H ATOM 554 HH2 TRP A 36 7.279 33.085 6.605 1.00 0.00 H ATOM 555 HZ3 TRP A 36 6.670 30.827 7.435 1.00 0.00 H ATOM 556 HE3 TRP A 36 7.520 30.005 9.615 1.00 0.00 H ATOM 557 H TRP A 36 8.801 31.242 14.883 1.00 0.00 H ATOM 558 N CYS A 37 7.301 28.003 13.043 1.00 10.43 N ATOM 559 CA CYS A 37 7.262 26.659 13.572 1.00 12.77 C ATOM 560 C CYS A 37 7.525 25.646 12.470 1.00 10.06 C ATOM 561 O CYS A 37 7.170 25.864 11.319 1.00 11.62 O ATOM 562 CB CYS A 37 5.941 26.437 14.323 1.00 15.04 C ATOM 563 SG CYS A 37 4.534 26.123 13.321 1.00 16.11 S ATOM 564 HA CYS A 37 8.060 26.515 14.300 1.00 0.00 H ATOM 565 HB2 CYS A 37 5.738 27.330 14.914 1.00 0.00 H ATOM 566 HB3 CYS A 37 6.074 25.585 14.989 1.00 0.00 H ATOM 567 HG CYS A 37 3.428 25.945 14.127 1.00 0.00 H ATOM 568 H CYS A 37 6.802 28.235 12.161 1.00 0.00 H ATOM 569 N GLU A 38 8.234 24.581 12.818 1.00 9.99 N ATOM 570 CA GLU A 38 8.590 23.539 11.874 1.00 10.51 C ATOM 571 C GLU A 38 7.392 22.623 11.702 1.00 11.00 C ATOM 572 O GLU A 38 7.008 21.918 12.640 1.00 13.34 O ATOM 573 CB GLU A 38 9.771 22.738 12.428 1.00 9.72 C ATOM 574 CG GLU A 38 10.308 21.700 11.466 1.00 12.60 C ATOM 575 CD GLU A 38 11.065 22.342 10.318 1.00 17.29 C ATOM 576 OE1 GLU A 38 12.284 22.547 10.455 1.00 21.76 O ATOM 577 OE2 GLU A 38 10.448 22.660 9.286 1.00 14.89 O ATOM 578 HA GLU A 38 8.871 23.974 10.915 1.00 0.00 H ATOM 579 HB2 GLU A 38 10.575 23.433 12.669 1.00 0.00 H ATOM 580 HB3 GLU A 38 9.447 22.230 13.336 1.00 0.00 H ATOM 581 HG2 GLU A 38 10.981 21.032 12.004 1.00 0.00 H ATOM 582 HG3 GLU A 38 9.474 21.126 11.063 1.00 0.00 H ATOM 583 H GLU A 38 8.547 24.489 13.806 1.00 0.00 H ATOM 584 N ALA A 39 6.808 22.624 10.517 1.00 9.90 N ATOM 585 CA ALA A 39 5.639 21.799 10.260 1.00 9.52 C ATOM 586 C ALA A 39 5.883 20.588 9.357 1.00 10.62 C ATOM 587 O ALA A 39 6.843 20.541 8.574 1.00 9.04 O ATOM 588 CB ALA A 39 4.529 22.677 9.662 1.00 9.12 C ATOM 589 HA ALA A 39 5.349 21.381 11.224 1.00 0.00 H ATOM 590 HB1 ALA A 39 4.274 23.468 10.367 1.00 0.00 H ATOM 591 HB2 ALA A 39 4.880 23.119 8.730 1.00 0.00 H ATOM 592 HB3 ALA A 39 3.649 22.065 9.467 1.00 0.00 H ATOM 593 H ALA A 39 7.190 23.223 9.758 1.00 0.00 H ATOM 594 N GLN A 40 5.045 19.572 9.520 1.00 10.14 N ATOM 595 CA GLN A 40 5.111 18.410 8.647 1.00 10.89 C ATOM 596 C GLN A 40 3.688 18.089 8.234 1.00 9.70 C ATOM 597 O GLN A 40 2.784 18.016 9.077 1.00 8.93 O ATOM 598 CB GLN A 40 5.732 17.189 9.309 1.00 12.43 C ATOM 599 CG GLN A 40 5.796 15.989 8.348 1.00 9.27 C ATOM 600 CD GLN A 40 6.399 14.753 9.002 1.00 13.33 C ATOM 601 OE1 GLN A 40 5.712 13.741 9.210 1.00 16.46 O ATOM 602 NE2 GLN A 40 7.679 14.837 9.355 1.00 5.21 N ATOM 603 HA GLN A 40 5.752 18.650 7.798 1.00 0.00 H ATOM 604 HB2 GLN A 40 6.743 17.438 9.631 1.00 0.00 H ATOM 605 HB3 GLN A 40 5.133 16.915 10.177 1.00 0.00 H ATOM 606 HG2 GLN A 40 4.785 15.752 8.016 1.00 0.00 H ATOM 607 HG3 GLN A 40 6.405 16.262 7.487 1.00 0.00 H ATOM 608 HE22 GLN A 40 8.216 15.706 9.160 1.00 0.00 H ATOM 609 HE21 GLN A 40 8.142 14.034 9.826 1.00 0.00 H ATOM 610 H GLN A 40 4.335 19.607 10.279 1.00 0.00 H ATOM 611 N THR A 41 3.486 18.004 6.928 1.00 13.04 N ATOM 612 CA THR A 41 2.178 17.695 6.355 1.00 13.22 C ATOM 613 C THR A 41 2.439 16.560 5.379 1.00 16.49 C ATOM 614 O THR A 41 3.554 16.040 5.302 1.00 16.71 O ATOM 615 CB THR A 41 1.614 18.901 5.536 1.00 11.33 C ATOM 616 OG1 THR A 41 2.535 19.254 4.494 1.00 11.71 O ATOM 617 CG2 THR A 41 1.408 20.107 6.415 1.00 13.48 C ATOM 618 HA THR A 41 1.461 17.455 7.141 1.00 0.00 H ATOM 619 HB THR A 41 0.656 18.597 5.114 1.00 0.00 H ATOM 620 HG1 THR A 41 2.172 20.018 3.979 1.00 0.00 H ATOM 621 HG23 THR A 41 0.710 19.858 7.214 1.00 0.00 H ATOM 622 HG21 THR A 41 2.363 20.408 6.846 1.00 0.00 H ATOM 623 HG22 THR A 41 1.003 20.925 5.819 1.00 0.00 H ATOM 624 H THR A 41 4.289 18.163 6.286 1.00 0.00 H ATOM 625 N LYS A 42 1.425 16.243 4.581 1.00 20.04 N ATOM 626 CA LYS A 42 1.517 15.211 3.540 1.00 22.35 C ATOM 627 C LYS A 42 2.346 15.733 2.352 1.00 22.73 C ATOM 628 O LYS A 42 2.614 14.994 1.405 1.00 24.09 O ATOM 629 CB LYS A 42 0.121 14.835 3.037 1.00 23.83 C ATOM 630 CG LYS A 42 -1.019 15.271 3.940 1.00 28.62 C ATOM 631 CD LYS A 42 -1.374 16.758 3.759 1.00 31.17 C ATOM 632 CE LYS A 42 -2.331 17.212 4.847 1.00 31.63 C ATOM 633 NZ LYS A 42 -1.735 16.968 6.183 1.00 30.28 N ATOM 634 HA LYS A 42 1.998 14.333 3.972 1.00 0.00 H ATOM 635 HB2 LYS A 42 -0.024 15.297 2.060 1.00 0.00 H ATOM 636 HB3 LYS A 42 0.078 13.751 2.935 1.00 0.00 H ATOM 637 HG2 LYS A 42 -1.899 14.670 3.709 1.00 0.00 H ATOM 638 HG3 LYS A 42 -0.728 15.104 4.977 1.00 0.00 H ATOM 639 HD2 LYS A 42 -0.463 17.354 3.811 1.00 0.00 H ATOM 640 HD3 LYS A 42 -1.844 16.899 2.786 1.00 0.00 H ATOM 641 HE2 LYS A 42 -3.265 16.656 4.761 1.00 0.00 H ATOM 642 HE3 LYS A 42 -2.531 18.277 4.730 1.00 0.00 H ATOM 643 HZ1 LYS A 42 -1.545 15.952 6.296 1.00 0.00 H ATOM 644 HZ2 LYS A 42 -0.845 17.499 6.266 1.00 0.00 H ATOM 645 HZ3 LYS A 42 -2.398 17.282 6.920 1.00 0.00 H ATOM 646 H LYS A 42 0.524 16.749 4.699 1.00 0.00 H ATOM 647 N ASN A 43 2.720 17.015 2.404 1.00 22.50 N ATOM 648 CA ASN A 43 3.500 17.664 1.353 1.00 22.16 C ATOM 649 C ASN A 43 4.961 17.781 1.732 1.00 21.14 C ATOM 650 O ASN A 43 5.777 18.194 0.922 1.00 24.53 O ATOM 651 CB ASN A 43 2.973 19.076 1.073 1.00 24.32 C ATOM 652 CG ASN A 43 1.562 19.076 0.518 1.00 24.99 C ATOM 653 OD1 ASN A 43 0.645 19.618 1.134 1.00 26.73 O ATOM 654 ND2 ASN A 43 1.381 18.475 -0.655 1.00 27.11 N ATOM 655 HA ASN A 43 3.401 17.039 0.465 1.00 0.00 H ATOM 656 HB2 ASN A 43 2.982 19.642 2.004 1.00 0.00 H ATOM 657 HB3 ASN A 43 3.632 19.557 0.350 1.00 0.00 H ATOM 658 HD22 ASN A 43 2.186 18.029 -1.141 1.00 0.00 H ATOM 659 HD21 ASN A 43 0.435 18.451 -1.086 1.00 0.00 H ATOM 660 H ASN A 43 2.442 17.578 3.233 1.00 0.00 H ATOM 661 N GLY A 44 5.282 17.477 2.978 1.00 19.07 N ATOM 662 CA GLY A 44 6.655 17.577 3.416 1.00 15.58 C ATOM 663 C GLY A 44 6.791 18.405 4.681 1.00 13.19 C ATOM 664 O GLY A 44 5.828 18.561 5.442 1.00 11.51 O ATOM 665 HA3 GLY A 44 7.244 18.043 2.626 1.00 0.00 H ATOM 666 HA2 GLY A 44 7.037 16.574 3.609 1.00 0.00 H ATOM 667 H GLY A 44 4.546 17.166 3.643 1.00 0.00 H ATOM 668 N GLN A 45 7.984 18.977 4.854 1.00 10.54 N ATOM 669 CA GLN A 45 8.335 19.786 6.018 1.00 8.83 C ATOM 670 C GLN A 45 8.800 21.179 5.623 1.00 8.56 C ATOM 671 O GLN A 45 9.316 21.403 4.526 1.00 9.10 O ATOM 672 CB GLN A 45 9.487 19.141 6.795 1.00 7.73 C ATOM 673 CG GLN A 45 9.201 17.807 7.453 1.00 9.89 C ATOM 674 CD GLN A 45 10.309 17.409 8.395 1.00 9.89 C ATOM 675 OE1 GLN A 45 11.258 18.166 8.603 1.00 10.72 O ATOM 676 NE2 GLN A 45 10.220 16.206 8.947 1.00 9.12 N ATOM 677 HA GLN A 45 7.432 19.851 6.625 1.00 0.00 H ATOM 678 HB2 GLN A 45 10.314 18.996 6.100 1.00 0.00 H ATOM 679 HB3 GLN A 45 9.789 19.837 7.577 1.00 0.00 H ATOM 680 HG2 GLN A 45 8.268 17.880 8.013 1.00 0.00 H ATOM 681 HG3 GLN A 45 9.101 17.044 6.681 1.00 0.00 H ATOM 682 HE22 GLN A 45 9.400 15.600 8.743 1.00 0.00 H ATOM 683 HE21 GLN A 45 10.970 15.869 9.584 1.00 0.00 H ATOM 684 H GLN A 45 8.705 18.839 4.118 1.00 0.00 H ATOM 685 N GLY A 46 8.663 22.101 6.557 1.00 7.92 N ATOM 686 CA GLY A 46 9.097 23.459 6.317 1.00 8.23 C ATOM 687 C GLY A 46 8.526 24.366 7.376 1.00 7.94 C ATOM 688 O GLY A 46 7.644 23.973 8.142 1.00 7.47 O ATOM 689 HA3 GLY A 46 8.750 23.783 5.336 1.00 0.00 H ATOM 690 HA2 GLY A 46 10.186 23.503 6.349 1.00 0.00 H ATOM 691 H GLY A 46 8.240 21.849 7.473 1.00 0.00 H ATOM 692 N TRP A 47 9.037 25.581 7.425 1.00 7.33 N ATOM 693 CA TRP A 47 8.582 26.556 8.398 1.00 7.78 C ATOM 694 C TRP A 47 7.302 27.256 7.967 1.00 7.25 C ATOM 695 O TRP A 47 7.118 27.553 6.795 1.00 7.78 O ATOM 696 CB TRP A 47 9.701 27.565 8.659 1.00 8.04 C ATOM 697 CG TRP A 47 10.923 26.919 9.264 1.00 9.81 C ATOM 698 CD1 TRP A 47 11.979 26.373 8.594 1.00 10.52 C ATOM 699 CD2 TRP A 47 11.178 26.702 10.664 1.00 9.26 C ATOM 700 NE1 TRP A 47 12.866 25.824 9.489 1.00 9.56 N ATOM 701 CE2 TRP A 47 12.398 26.008 10.764 1.00 8.78 C ATOM 702 CE3 TRP A 47 10.487 27.028 11.843 1.00 11.11 C ATOM 703 CZ2 TRP A 47 12.950 25.632 12.000 1.00 8.77 C ATOM 704 CZ3 TRP A 47 11.035 26.657 13.070 1.00 10.42 C ATOM 705 CH2 TRP A 47 12.257 25.966 13.135 1.00 10.46 C ATOM 706 HA TRP A 47 8.342 26.028 9.321 1.00 0.00 H ATOM 707 HB2 TRP A 47 9.981 28.031 7.714 1.00 0.00 H ATOM 708 HB3 TRP A 47 9.332 28.329 9.344 1.00 0.00 H ATOM 709 HE1 TRP A 47 13.754 25.344 9.238 1.00 0.00 H ATOM 710 HD1 TRP A 47 12.101 26.372 7.511 1.00 0.00 H ATOM 711 HZ2 TRP A 47 13.896 25.094 12.055 1.00 0.00 H ATOM 712 HH2 TRP A 47 12.662 25.690 14.108 1.00 0.00 H ATOM 713 HZ3 TRP A 47 10.509 26.906 13.991 1.00 0.00 H ATOM 714 HE3 TRP A 47 9.538 27.562 11.799 1.00 0.00 H ATOM 715 H TRP A 47 9.783 25.846 6.751 1.00 0.00 H ATOM 716 N VAL A 48 6.407 27.485 8.924 1.00 7.35 N ATOM 717 CA VAL A 48 5.137 28.171 8.709 1.00 6.92 C ATOM 718 C VAL A 48 4.935 29.120 9.902 1.00 5.40 C ATOM 719 O VAL A 48 5.567 28.931 10.952 1.00 6.38 O ATOM 720 CB VAL A 48 3.970 27.165 8.622 1.00 6.38 C ATOM 721 CG1 VAL A 48 4.265 26.131 7.551 1.00 4.62 C ATOM 722 CG2 VAL A 48 3.729 26.489 9.984 1.00 6.75 C ATOM 723 HA VAL A 48 5.156 28.719 7.767 1.00 0.00 H ATOM 724 HB VAL A 48 3.060 27.702 8.352 1.00 0.00 H ATOM 725 HG11 VAL A 48 4.385 26.630 6.589 1.00 0.00 H ATOM 726 HG12 VAL A 48 5.183 25.600 7.804 1.00 0.00 H ATOM 727 HG13 VAL A 48 3.438 25.423 7.494 1.00 0.00 H ATOM 728 HG21 VAL A 48 4.630 25.957 10.289 1.00 0.00 H ATOM 729 HG22 VAL A 48 3.485 27.248 10.727 1.00 0.00 H ATOM 730 HG23 VAL A 48 2.902 25.784 9.897 1.00 0.00 H ATOM 731 H VAL A 48 6.626 27.155 9.885 1.00 0.00 H ATOM 732 N PRO A 49 4.157 30.207 9.733 1.00 7.65 N ATOM 733 CA PRO A 49 3.949 31.127 10.867 1.00 6.55 C ATOM 734 C PRO A 49 3.247 30.405 12.019 1.00 8.34 C ATOM 735 O PRO A 49 2.254 29.702 11.802 1.00 7.38 O ATOM 736 CB PRO A 49 3.026 32.200 10.275 1.00 7.16 C ATOM 737 CG PRO A 49 3.376 32.199 8.821 1.00 6.68 C ATOM 738 CD PRO A 49 3.501 30.722 8.514 1.00 6.44 C ATOM 739 HA PRO A 49 4.878 31.527 11.273 1.00 0.00 H ATOM 740 HD3 PRO A 49 2.523 30.264 8.367 1.00 0.00 H ATOM 741 HD2 PRO A 49 4.117 30.552 7.631 1.00 0.00 H ATOM 742 HG3 PRO A 49 4.317 32.720 8.642 1.00 0.00 H ATOM 743 HG2 PRO A 49 2.588 32.660 8.226 1.00 0.00 H ATOM 744 HB2 PRO A 49 1.978 31.938 10.424 1.00 0.00 H ATOM 745 HB3 PRO A 49 3.223 33.174 10.723 1.00 0.00 H ATOM 746 N SER A 50 3.727 30.598 13.242 1.00 9.03 N ATOM 747 CA SER A 50 3.100 29.936 14.382 1.00 9.73 C ATOM 748 C SER A 50 1.664 30.406 14.608 1.00 7.87 C ATOM 749 O SER A 50 0.792 29.607 14.944 1.00 10.65 O ATOM 750 CB SER A 50 3.929 30.152 15.634 1.00 8.47 C ATOM 751 OG SER A 50 5.206 29.590 15.440 1.00 13.63 O ATOM 752 HA SER A 50 3.058 28.871 14.155 1.00 0.00 H ATOM 753 HB2 SER A 50 3.443 29.671 16.483 1.00 0.00 H ATOM 754 HB3 SER A 50 4.025 31.220 15.830 1.00 0.00 H ATOM 755 HG SER A 50 5.753 29.727 16.254 1.00 0.00 H ATOM 756 H SER A 50 4.548 31.220 13.387 1.00 0.00 H ATOM 757 N ASN A 51 1.399 31.685 14.380 1.00 9.31 N ATOM 758 CA ASN A 51 0.043 32.189 14.589 1.00 12.16 C ATOM 759 C ASN A 51 -0.937 31.856 13.466 1.00 12.94 C ATOM 760 O ASN A 51 -2.065 32.349 13.467 1.00 13.96 O ATOM 761 CB ASN A 51 0.038 33.689 14.887 1.00 15.15 C ATOM 762 CG ASN A 51 0.695 34.501 13.804 1.00 22.00 C ATOM 763 OD1 ASN A 51 0.858 34.042 12.666 1.00 24.99 O ATOM 764 ND2 ASN A 51 1.068 35.737 14.140 1.00 26.83 N ATOM 765 HA ASN A 51 -0.320 31.653 15.466 1.00 0.00 H ATOM 766 HB2 ASN A 51 -0.995 34.020 14.993 1.00 0.00 H ATOM 767 HB3 ASN A 51 0.570 33.860 15.823 1.00 0.00 H ATOM 768 HD22 ASN A 51 0.912 36.082 15.109 1.00 0.00 H ATOM 769 HD21 ASN A 51 1.515 36.355 13.433 1.00 0.00 H ATOM 770 H ASN A 51 2.151 32.325 14.055 1.00 0.00 H ATOM 771 N TYR A 52 -0.490 31.068 12.485 1.00 12.67 N ATOM 772 CA TYR A 52 -1.353 30.630 11.391 1.00 9.90 C ATOM 773 C TYR A 52 -1.925 29.237 11.686 1.00 9.11 C ATOM 774 O TYR A 52 -2.709 28.709 10.896 1.00 10.39 O ATOM 775 CB TYR A 52 -0.587 30.566 10.059 1.00 8.88 C ATOM 776 CG TYR A 52 -0.619 31.833 9.246 1.00 6.70 C ATOM 777 CD1 TYR A 52 -0.382 33.077 9.845 1.00 8.25 C ATOM 778 CD2 TYR A 52 -0.890 31.797 7.888 1.00 5.45 C ATOM 779 CE1 TYR A 52 -0.421 34.248 9.110 1.00 8.68 C ATOM 780 CE2 TYR A 52 -0.926 32.973 7.141 1.00 6.87 C ATOM 781 CZ TYR A 52 -0.693 34.191 7.761 1.00 8.44 C ATOM 782 OH TYR A 52 -0.751 35.353 7.028 1.00 11.79 O ATOM 783 HA TYR A 52 -2.158 31.360 11.307 1.00 0.00 H ATOM 784 HB3 TYR A 52 -1.020 29.767 9.458 1.00 0.00 H ATOM 785 HB2 TYR A 52 0.454 30.331 10.278 1.00 0.00 H ATOM 786 HD2 TYR A 52 -1.077 30.841 7.399 1.00 0.00 H ATOM 787 HE2 TYR A 52 -1.137 32.935 6.072 1.00 0.00 H ATOM 788 HE1 TYR A 52 -0.238 35.207 9.594 1.00 0.00 H ATOM 789 HD1 TYR A 52 -0.162 33.123 10.912 1.00 0.00 H ATOM 790 HH TYR A 52 -0.561 36.124 7.619 1.00 0.00 H ATOM 791 H TYR A 52 0.502 30.757 12.500 1.00 0.00 H ATOM 792 N ILE A 53 -1.513 28.622 12.788 1.00 9.15 N ATOM 793 CA ILE A 53 -1.996 27.284 13.118 1.00 8.32 C ATOM 794 C ILE A 53 -2.588 27.236 14.519 1.00 10.68 C ATOM 795 O ILE A 53 -2.329 28.120 15.348 1.00 10.31 O ATOM 796 CB ILE A 53 -0.881 26.216 12.986 1.00 9.53 C ATOM 797 CG1 ILE A 53 0.217 26.476 14.019 1.00 9.77 C ATOM 798 CG2 ILE A 53 -0.306 26.214 11.558 1.00 5.90 C ATOM 799 CD1 ILE A 53 1.252 25.392 14.102 1.00 12.95 C ATOM 800 HA ILE A 53 -2.779 27.052 12.396 1.00 0.00 H ATOM 801 HB ILE A 53 -1.308 25.231 13.178 1.00 0.00 H ATOM 802 HG12 ILE A 53 0.718 27.408 13.759 1.00 0.00 H ATOM 803 HG13 ILE A 53 -0.251 26.578 14.998 1.00 0.00 H ATOM 804 HD11 ILE A 53 0.771 24.452 14.375 1.00 0.00 H ATOM 805 HD12 ILE A 53 1.741 25.284 13.134 1.00 0.00 H ATOM 806 HD13 ILE A 53 1.992 25.655 14.857 1.00 0.00 H ATOM 807 HG21 ILE A 53 -1.101 25.987 10.848 1.00 0.00 H ATOM 808 HG22 ILE A 53 0.113 27.195 11.335 1.00 0.00 H ATOM 809 HG23 ILE A 53 0.476 25.458 11.483 1.00 0.00 H ATOM 810 H ILE A 53 -0.840 29.098 13.422 1.00 0.00 H ATOM 811 N THR A 54 -3.438 26.241 14.751 1.00 13.69 N ATOM 812 CA THR A 54 -4.098 26.054 16.055 1.00 17.08 C ATOM 813 C THR A 54 -4.337 24.538 16.194 1.00 19.02 C ATOM 814 O THR A 54 -4.340 23.809 15.203 1.00 18.89 O ATOM 815 CB THR A 54 -5.442 26.844 16.104 1.00 19.25 C ATOM 816 OG1 THR A 54 -5.835 27.085 17.461 1.00 20.18 O ATOM 817 CG2 THR A 54 -6.547 26.069 15.392 1.00 18.79 C ATOM 818 HA THR A 54 -3.487 26.430 16.875 1.00 0.00 H ATOM 819 HB THR A 54 -5.288 27.797 15.598 1.00 0.00 H ATOM 820 HG1 THR A 54 -6.688 27.587 17.472 1.00 0.00 H ATOM 821 HG23 THR A 54 -6.252 25.884 14.359 1.00 0.00 H ATOM 822 HG21 THR A 54 -6.709 25.119 15.901 1.00 0.00 H ATOM 823 HG22 THR A 54 -7.467 26.653 15.409 1.00 0.00 H ATOM 824 H THR A 54 -3.645 25.570 13.984 1.00 0.00 H ATOM 825 N PRO A 55 -4.476 24.026 17.423 1.00 23.84 N ATOM 826 CA PRO A 55 -4.704 22.579 17.573 1.00 25.77 C ATOM 827 C PRO A 55 -5.995 22.103 16.901 1.00 25.56 C ATOM 828 O PRO A 55 -7.036 22.749 17.010 1.00 25.02 O ATOM 829 CB PRO A 55 -4.754 22.401 19.093 1.00 27.35 C ATOM 830 CG PRO A 55 -3.824 23.505 19.570 1.00 27.44 C ATOM 831 CD PRO A 55 -4.302 24.666 18.737 1.00 26.31 C ATOM 832 HA PRO A 55 -3.931 21.983 17.088 1.00 0.00 H ATOM 833 HD3 PRO A 55 -5.243 25.067 19.114 1.00 0.00 H ATOM 834 HD2 PRO A 55 -3.559 25.462 18.698 1.00 0.00 H ATOM 835 HG3 PRO A 55 -2.781 23.267 19.363 1.00 0.00 H ATOM 836 HG2 PRO A 55 -3.947 23.699 20.635 1.00 0.00 H ATOM 837 HB2 PRO A 55 -5.765 22.541 19.476 1.00 0.00 H ATOM 838 HB3 PRO A 55 -4.388 21.418 19.389 1.00 0.00 H ATOM 839 N VAL A 56 -5.906 20.995 16.178 1.00 28.12 N ATOM 840 CA VAL A 56 -7.064 20.447 15.486 1.00 32.04 C ATOM 841 C VAL A 56 -8.132 20.176 16.556 1.00 36.10 C ATOM 842 O VAL A 56 -7.833 19.572 17.591 1.00 37.21 O ATOM 843 CB VAL A 56 -6.681 19.144 14.682 1.00 29.58 C ATOM 844 CG1 VAL A 56 -6.863 17.886 15.519 1.00 31.87 C ATOM 845 CG2 VAL A 56 -7.464 19.050 13.394 1.00 30.69 C ATOM 846 HA VAL A 56 -7.448 21.148 14.744 1.00 0.00 H ATOM 847 HB VAL A 56 -5.622 19.220 14.434 1.00 0.00 H ATOM 848 HG11 VAL A 56 -6.226 17.943 16.401 1.00 0.00 H ATOM 849 HG12 VAL A 56 -7.905 17.804 15.827 1.00 0.00 H ATOM 850 HG13 VAL A 56 -6.588 17.014 14.926 1.00 0.00 H ATOM 851 HG21 VAL A 56 -8.530 19.020 13.620 1.00 0.00 H ATOM 852 HG22 VAL A 56 -7.247 19.920 12.774 1.00 0.00 H ATOM 853 HG23 VAL A 56 -7.179 18.142 12.862 1.00 0.00 H ATOM 854 H VAL A 56 -4.990 20.507 16.104 1.00 0.00 H ATOM 855 N ASN A 57 -9.331 20.720 16.350 1.00 38.44 N ATOM 856 CA ASN A 57 -10.461 20.542 17.279 1.00 42.18 C ATOM 857 C ASN A 57 -10.435 21.390 18.557 1.00 43.32 C ATOM 858 O ASN A 57 -10.896 20.936 19.614 1.00 41.94 O ATOM 859 CB ASN A 57 -10.658 19.052 17.635 1.00 42.81 C ATOM 860 HA ASN A 57 -11.314 20.920 16.716 1.00 0.00 H ATOM 861 HB2 ASN A 57 -10.861 18.486 16.726 1.00 0.00 H ATOM 862 HB3 ASN A 57 -9.753 18.670 18.108 1.00 0.00 H ATOM 863 H ASN A 57 -9.476 21.296 15.496 1.00 0.00 H ATOM 864 N SER A 58 -9.908 22.610 18.435 1.00 43.89 N ATOM 865 CA SER A 58 -9.827 23.585 19.527 1.00 44.12 C ATOM 866 C SER A 58 -9.608 22.981 20.905 1.00 44.36 C ATOM 867 O SER A 58 -8.450 22.613 21.191 1.00 44.68 O ATOM 868 CB SER A 58 -11.070 24.478 19.526 1.00 43.75 C ATOM 869 HA SER A 58 -8.933 24.177 19.328 1.00 0.00 H ATOM 870 OXT SER A 58 -10.589 22.882 21.674 1.00 43.41 O ATOM 871 HB2 SER A 58 -11.134 25.008 18.576 1.00 0.00 H ATOM 872 HB3 SER A 58 -11.959 23.862 19.660 1.00 0.00 H ATOM 873 H SER A 58 -9.531 22.887 17.506 1.00 0.00 H TER 874 SER A 58 HETATM 875 O HOH 1 5.370 24.117 -0.064 1.00 15.99 O HETATM 876 O HOH 2 -6.644 32.131 4.040 1.00 21.93 O HETATM 877 O HOH 3 0.827 24.772 -2.191 1.00 15.70 O HETATM 878 O HOH 4 3.244 22.383 0.718 1.00 16.98 O HETATM 879 O HOH 5 4.392 13.662 5.229 1.00 22.22 O HETATM 880 O HOH 6 1.378 21.388 3.042 1.00 15.51 O HETATM 881 O HOH 7 -1.135 22.601 1.009 1.00 22.07 O HETATM 882 O HOH 8 -4.303 33.664 14.362 1.00 22.84 O HETATM 883 O HOH 9 -8.551 27.919 1.761 1.00 20.67 O HETATM 884 O HOH 10 -0.013 20.788 -2.310 1.00 28.37 O HETATM 885 O HOH 11 3.841 22.424 20.207 1.00 30.51 O HETATM 886 O HOH 12 10.235 23.132 2.618 1.00 32.96 O HETATM 887 O HOH 13 -8.501 30.568 2.063 1.00 26.83 O HETATM 888 O HOH 14 15.299 35.433 1.638 1.00 32.18 O HETATM 889 O HOH 15 3.752 33.442 13.677 1.00 23.12 O HETATM 890 O HOH 16 8.599 24.127 0.013 1.00 33.71 O HETATM 891 O HOH 17 6.375 33.815 19.989 1.00 33.21 O HETATM 892 O HOH 18 17.452 29.635 12.073 1.00 38.64 O HETATM 893 O HOH 19 7.723 24.535 -2.616 1.00 31.33 O HETATM 894 O HOH 20 1.926 38.491 13.033 1.00 29.01 O HETATM 895 O HOH 21 13.080 26.348 0.618 1.00 25.99 O HETATM 896 O HOH 22 -7.616 22.194 3.462 1.00 30.16 O HETATM 897 O HOH 23 17.102 28.017 2.380 1.00 36.59 O HETATM 898 O HOH 24 19.014 29.583 6.774 1.00 45.01 O HETATM 899 O HOH 25 -7.982 18.247 6.205 1.00 33.76 O HETATM 900 O HOH 26 -9.420 25.641 2.489 1.00 32.98 O HETATM 901 O HOH 27 3.416 19.648 19.315 1.00 34.60 O HETATM 902 O HOH 28 -3.660 21.093 1.168 1.00 35.40 O HETATM 903 O HOH 29 -5.447 17.624 5.843 1.00 23.39 O HETATM 904 O HOH 30 -9.937 20.500 8.755 1.00 38.46 O HETATM 905 O HOH 31 3.173 13.278 7.672 1.00 39.09 O HETATM 906 O HOH 32 0.156 18.736 20.693 1.00 39.91 O HETATM 907 O HOH 33 7.524 12.465 18.137 1.00 34.14 O HETATM 908 O HOH 34 11.315 23.566 19.678 1.00 29.63 O HETATM 909 O HOH 35 -8.896 26.314 9.860 1.00 25.58 O HETATM 910 O HOH 36 -2.013 20.156 -0.532 1.00 42.35 O HETATM 911 O HOH 37 2.962 18.029 17.244 1.00 32.66 O HETATM 912 O HOH 38 -5.649 20.495 2.696 1.00 27.59 O HETATM 913 O HOH 39 7.078 20.730 0.427 1.00 45.78 O HETATM 914 O HOH 40 16.324 27.159 12.780 1.00 28.67 O HETATM 915 O HOH 41 9.223 29.223 -3.032 1.00 42.33 O HETATM 916 O HOH 42 2.243 14.661 20.407 1.00 38.86 O HETATM 917 O HOH 43 13.062 23.521 2.365 1.00 43.33 O HETATM 918 O HOH 44 6.738 34.026 4.097 1.00 43.70 O HETATM 919 O HOH 45 12.065 19.807 3.419 1.00 27.55 O HETATM 920 O HOH 46 5.500 30.787 -4.003 1.00 36.56 O HETATM 921 O HOH 47 -10.138 25.177 15.452 1.00 28.35 O HETATM 922 O HOH 48 7.354 14.184 16.210 1.00 33.88 O HETATM 923 O HOH 49 9.587 19.639 2.185 1.00 39.37 O HETATM 924 O HOH 50 9.229 15.298 17.667 1.00 30.52 O HETATM 925 O HOH 51 -3.918 33.882 4.423 1.00 31.65 O HETATM 926 O HOH 52 3.000 18.678 -2.939 1.00 31.48 O HETATM 927 O HOH 53 17.028 29.527 4.852 1.00 50.16 O HETATM 928 O HOH 54 -4.430 15.297 5.960 1.00 42.40 O HETATM 929 O HOH 55 -0.370 14.872 8.888 1.00 40.85 O HETATM 930 O HOH 56 17.724 32.399 12.112 1.00 46.56 O HETATM 931 O HOH 57 -9.918 28.914 9.818 1.00 36.89 O HETATM 932 O HOH 58 -2.782 12.845 3.953 1.00 36.52 O HETATM 933 O HOH 59 11.349 37.541 13.449 1.00 44.07 O HETATM 934 O HOH 60 -8.341 19.754 20.437 1.00 46.77 O HETATM 935 O HOH 61 -11.503 25.203 4.027 1.00 37.19 O HETATM 936 O HOH 62 3.953 33.783 21.111 1.00 34.47 O HETATM 937 O HOH 63 9.945 40.014 14.459 1.00 41.89 O HETATM 938 O HOH 64 14.171 32.839 12.947 1.00 20.91 O HETATM 939 O HOH 65 12.055 35.023 12.557 1.00 36.30 O HETATM 940 O HOH 66 2.075 35.968 11.649 1.00 22.56 O HETATM 941 O HOH 67 16.183 34.407 6.578 1.00 24.92 O HETATM 942 O HOH 68 15.296 38.002 12.911 1.00 30.21 O HETATM 943 O HOH 69 17.748 31.710 8.201 1.00 32.46 O HETATM 944 O HOH 70 19.467 33.789 7.831 1.00 45.53 O HETATM 945 O HOH 71 16.144 39.934 14.453 1.00 36.30 O HETATM 946 O HOH 72 -7.692 35.760 4.158 1.00 37.89 O HETATM 947 O HOH 73 -4.683 40.431 11.061 1.00 30.65 O HETATM 948 O HOH 74 5.271 38.400 13.568 1.00 42.82 O HETATM 949 C ACE A 75 15.957 27.900 9.342 1.00 0.18 C HETATM 950 O ACE A 75 15.461 27.947 8.211 1.00 -0.40 O HETATM 951 CH3 ACE A 75 17.267 27.132 9.519 1.00 0.03 C HETATM 952 H1 ACE A 75 17.581 27.180 10.572 1.00 0.05 H HETATM 953 H2 ACE A 75 18.044 27.582 8.884 1.00 0.05 H HETATM 954 H3 ACE A 75 17.119 26.082 9.228 1.00 0.05 H HETATM 955 N ACE A 75 15.398 28.463 10.408 1.00 -0.27 N HETATM 956 CA ACE A 75 14.149 29.212 10.309 1.00 0.13 C HETATM 957 C ACE A 75 14.392 30.555 9.620 1.00 0.21 C HETATM 958 O ACE A 75 15.478 31.104 9.707 1.00 -0.39 O HETATM 959 N ACE A 75 13.394 31.083 8.893 1.00 -0.25 N HETATM 960 CA ACE A 75 13.619 32.374 8.236 1.00 0.13 C HETATM 961 C ACE A 75 13.999 33.452 9.263 1.00 0.20 C HETATM 962 O ACE A 75 13.560 33.413 10.410 1.00 -0.39 O HETATM 963 N ACE A 75 14.842 34.398 8.863 1.00 -0.26 N HETATM 964 CA ACE A 75 15.247 35.461 9.773 1.00 0.15 C HETATM 965 C ACE A 75 14.225 36.595 9.723 1.00 0.21 C HETATM 966 O ACE A 75 14.074 37.349 10.687 1.00 -0.39 O HETATM 967 N ACE A 75 13.553 36.726 8.581 1.00 -0.26 N HETATM 968 CA ACE A 75 12.537 37.753 8.401 1.00 0.14 C HETATM 969 C ACE A 75 11.263 37.404 9.173 1.00 0.21 C HETATM 970 O ACE A 75 11.134 36.307 9.747 1.00 -0.39 O HETATM 971 N ACE A 75 10.332 38.343 9.211 1.00 -0.26 N HETATM 972 CA ACE A 75 9.102 38.132 9.951 1.00 0.15 C HETATM 973 C ACE A 75 8.034 37.343 9.203 1.00 0.21 C HETATM 974 O ACE A 75 7.976 37.380 7.973 1.00 -0.39 O HETATM 975 N ACE A 75 7.241 36.535 9.940 1.00 -0.25 N HETATM 976 CA ACE A 75 6.178 35.770 9.282 1.00 0.13 C HETATM 977 C ACE A 75 5.096 36.794 8.950 1.00 0.21 C HETATM 978 O ACE A 75 4.947 37.798 9.649 1.00 -0.39 O HETATM 979 N ACE A 75 4.355 36.584 7.867 1.00 -0.25 N HETATM 980 CA ACE A 75 3.331 37.582 7.569 1.00 0.13 C HETATM 981 C ACE A 75 2.246 37.533 8.626 1.00 0.21 C HETATM 982 O ACE A 75 1.988 36.478 9.212 1.00 -0.39 O HETATM 983 N ACE A 75 1.643 38.687 8.940 1.00 -0.25 N HETATM 984 CA ACE A 75 0.581 38.733 9.947 1.00 0.13 C HETATM 985 C ACE A 75 -0.656 38.050 9.399 1.00 0.21 C HETATM 986 O ACE A 75 -0.764 37.828 8.202 1.00 -0.39 O HETATM 987 N ACE A 75 -1.575 37.646 10.275 1.00 -0.25 N HETATM 988 CA ACE A 75 -2.791 36.988 9.793 1.00 0.13 C HETATM 989 C ACE A 75 -3.488 37.868 8.749 1.00 0.21 C HETATM 990 O ACE A 75 -3.457 39.104 8.839 1.00 -0.39 O HETATM 991 N ACE A 75 -4.085 37.243 7.725 1.00 -0.26 N HETATM 992 CA ACE A 75 -4.777 37.990 6.673 1.00 0.10 C HETATM 993 C ACE A 75 -6.000 38.759 7.175 1.00 0.06 C HETATM 994 O ACE A 75 -6.603 38.340 8.192 1.00 -0.57 O HETATM 995 OXT ACE A 75 -6.307 39.798 6.553 1.00 -0.57 O HETATM 996 CB ACE A 75 -5.140 36.899 5.663 1.00 -0.02 C HETATM 997 CG ACE A 75 -5.315 35.699 6.521 1.00 -0.03 C HETATM 998 CD ACE A 75 -4.165 35.793 7.483 1.00 0.04 C HETATM 999 H68 ACE A 75 -4.376 35.244 8.412 1.00 0.05 H HETATM 1000 H69 ACE A 75 -3.236 35.411 7.034 1.00 0.05 H HETATM 1001 H66 ACE A 75 -5.256 34.776 5.925 1.00 0.03 H HETATM 1002 H67 ACE A 75 -6.277 35.731 7.053 1.00 0.03 H HETATM 1003 H64 ACE A 75 -4.330 36.749 4.934 1.00 0.03 H HETATM 1004 H65 ACE A 75 -6.071 37.145 5.132 1.00 0.03 H HETATM 1005 H63 ACE A 75 -4.087 38.713 6.214 1.00 0.07 H HETATM 1006 CB ACE A 75 -3.619 36.852 11.065 1.00 -0.01 C HETATM 1007 CG ACE A 75 -2.553 36.653 12.115 1.00 -0.03 C HETATM 1008 CD ACE A 75 -1.552 37.710 11.745 1.00 0.04 C HETATM 1009 H61 ACE A 75 -1.863 38.701 12.108 1.00 0.05 H HETATM 1010 H62 ACE A 75 -0.554 37.472 12.141 1.00 0.05 H HETATM 1011 H59 ACE A 75 -2.113 35.647 12.053 1.00 0.03 H HETATM 1012 H60 ACE A 75 -2.952 36.817 13.127 1.00 0.03 H HETATM 1013 H57 ACE A 75 -4.294 35.985 11.012 1.00 0.03 H HETATM 1014 H58 ACE A 75 -4.206 37.762 11.259 1.00 0.03 H HETATM 1015 H56 ACE A 75 -2.570 36.003 9.357 1.00 0.08 H HETATM 1016 CB ACE A 75 0.343 40.232 10.119 1.00 -0.01 C HETATM 1017 CG ACE A 75 0.682 40.781 8.771 1.00 -0.03 C HETATM 1018 CD ACE A 75 1.947 40.033 8.430 1.00 0.04 C HETATM 1019 H54 ACE A 75 2.125 40.020 7.345 1.00 0.05 H HETATM 1020 H55 ACE A 75 2.820 40.468 8.940 1.00 0.05 H HETATM 1021 H52 ACE A 75 0.860 41.866 8.816 1.00 0.03 H HETATM 1022 H53 ACE A 75 -0.115 40.570 8.043 1.00 0.03 H HETATM 1023 H50 ACE A 75 1.002 40.651 10.894 1.00 0.03 H HETATM 1024 H51 ACE A 75 -0.706 40.439 10.378 1.00 0.03 H HETATM 1025 H49 ACE A 75 0.890 38.262 10.892 1.00 0.08 H HETATM 1026 CB ACE A 75 2.809 37.132 6.207 1.00 -0.01 C HETATM 1027 CG ACE A 75 2.908 35.632 6.303 1.00 -0.03 C HETATM 1028 CD ACE A 75 4.275 35.439 6.945 1.00 0.04 C HETATM 1029 H47 ACE A 75 4.328 34.485 7.490 1.00 0.05 H HETATM 1030 H48 ACE A 75 5.077 35.477 6.193 1.00 0.05 H HETATM 1031 H45 ACE A 75 2.865 35.165 5.308 1.00 0.03 H HETATM 1032 H46 ACE A 75 2.109 35.219 6.936 1.00 0.03 H HETATM 1033 H43 ACE A 75 3.437 37.521 5.392 1.00 0.03 H HETATM 1034 H44 ACE A 75 1.768 37.453 6.054 1.00 0.03 H HETATM 1035 H42 ACE A 75 3.756 38.595 7.517 1.00 0.08 H HETATM 1036 CB ACE A 75 5.732 34.790 10.369 1.00 -0.01 C HETATM 1037 CG ACE A 75 6.036 35.523 11.638 1.00 -0.03 C HETATM 1038 CD ACE A 75 7.381 36.136 11.353 1.00 0.04 C HETATM 1039 H40 ACE A 75 7.568 37.007 11.998 1.00 0.05 H HETATM 1040 H41 ACE A 75 8.190 35.403 11.483 1.00 0.05 H HETATM 1041 H38 ACE A 75 6.088 34.832 12.492 1.00 0.03 H HETATM 1042 H39 ACE A 75 5.282 36.298 11.839 1.00 0.03 H HETATM 1043 H36 ACE A 75 6.301 33.850 10.310 1.00 0.03 H HETATM 1044 H37 ACE A 75 4.657 34.573 10.287 1.00 0.03 H HETATM 1045 H35 ACE A 75 6.520 35.245 8.378 1.00 0.08 H HETATM 1046 CB ACE A 75 8.508 39.478 10.350 1.00 0.08 C HETATM 1047 OG ACE A 75 7.281 39.295 11.020 1.00 -0.39 O HETATM 1048 H34 ACE A 75 6.672 38.846 10.446 1.00 0.21 H HETATM 1049 H32 ACE A 75 8.341 40.083 9.446 1.00 0.06 H HETATM 1050 H33 ACE A 75 9.210 40.001 11.016 1.00 0.06 H HETATM 1051 H31 ACE A 75 9.356 37.572 10.863 1.00 0.08 H HETATM 1052 H30 ACE A 75 10.477 39.205 8.726 1.00 0.19 H HETATM 1053 CB ACE A 75 12.248 38.001 6.911 1.00 0.02 C HETATM 1054 CG ACE A 75 11.959 36.760 6.099 1.00 -0.05 C HETATM 1055 CD1 ACE A 75 10.714 36.122 6.175 1.00 -0.07 C HETATM 1056 CE1 ACE A 75 10.444 34.972 5.430 1.00 -0.04 C HETATM 1057 CZ ACE A 75 11.423 34.449 4.602 1.00 0.08 C HETATM 1058 CE2 ACE A 75 12.671 35.071 4.509 1.00 -0.04 C HETATM 1059 CD2 ACE A 75 12.928 36.219 5.257 1.00 -0.07 C HETATM 1060 H26 ACE A 75 13.897 36.698 5.182 1.00 0.05 H HETATM 1061 H28 ACE A 75 13.436 34.663 3.858 1.00 0.05 H HETATM 1062 OH ACE A 75 11.168 33.300 3.883 1.00 -0.34 O HETATM 1063 H29 ACE A 75 11.266 33.480 2.955 1.00 0.25 H HETATM 1064 H27 ACE A 75 9.475 34.492 5.499 1.00 0.05 H HETATM 1065 H25 ACE A 75 9.947 36.528 6.824 1.00 0.05 H HETATM 1066 H23 ACE A 75 13.125 38.499 6.472 1.00 0.05 H HETATM 1067 H24 ACE A 75 11.375 38.666 6.839 1.00 0.05 H HETATM 1068 H22 ACE A 75 12.933 38.690 8.821 1.00 0.08 H HETATM 1069 H21 ACE A 75 13.752 36.101 7.826 1.00 0.19 H HETATM 1070 CB ACE A 75 16.636 35.982 9.397 1.00 0.08 C HETATM 1071 OG ACE A 75 17.555 34.907 9.230 1.00 -0.39 O HETATM 1072 H20 ACE A 75 17.247 34.333 8.539 1.00 0.21 H HETATM 1073 H18 ACE A 75 17.000 36.646 10.195 1.00 0.06 H HETATM 1074 H19 ACE A 75 16.566 36.545 8.455 1.00 0.06 H HETATM 1075 H17 ACE A 75 15.284 35.059 10.796 1.00 0.08 H HETATM 1076 H16 ACE A 75 15.201 34.380 7.930 1.00 0.19 H HETATM 1077 CB ACE A 75 12.260 32.663 7.596 1.00 -0.01 C HETATM 1078 CG ACE A 75 11.751 31.287 7.260 1.00 -0.03 C HETATM 1079 CD ACE A 75 12.080 30.525 8.527 1.00 0.04 C HETATM 1080 H14 ACE A 75 11.333 30.715 9.312 1.00 0.05 H HETATM 1081 H15 ACE A 75 12.145 29.444 8.337 1.00 0.05 H HETATM 1082 H12 ACE A 75 12.276 30.866 6.390 1.00 0.03 H HETATM 1083 H13 ACE A 75 10.668 31.295 7.066 1.00 0.03 H HETATM 1084 H10 ACE A 75 12.371 33.277 6.690 1.00 0.03 H HETATM 1085 H11 ACE A 75 11.589 33.172 8.303 1.00 0.03 H HETATM 1086 H9 ACE A 75 14.408 32.300 7.473 1.00 0.08 H HETATM 1087 CB ACE A 75 13.549 29.425 11.693 1.00 -0.02 C HETATM 1088 H6 ACE A 75 12.610 29.990 11.602 1.00 0.03 H HETATM 1089 H7 ACE A 75 14.258 29.989 12.317 1.00 0.03 H HETATM 1090 H8 ACE A 75 13.347 28.449 12.159 1.00 0.03 H HETATM 1091 H5 ACE A 75 13.438 28.631 9.704 1.00 0.08 H HETATM 1092 H4 ACE A 75 15.843 28.371 11.299 1.00 0.19 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 949 950 951 955 CONECT 950 949 CONECT 951 949 952 953 954 CONECT 952 951 CONECT 953 951 CONECT 954 951 CONECT 955 949 956 1092 CONECT 956 955 957 1087 1091 CONECT 957 956 958 959 CONECT 958 957 CONECT 959 957 960 1079 CONECT 960 959 961 1077 1086 CONECT 961 960 962 963 CONECT 962 961 CONECT 963 961 964 1076 CONECT 964 963 965 1070 1075 CONECT 965 964 966 967 CONECT 966 965 CONECT 967 965 968 1069 CONECT 968 967 969 1053 1068 CONECT 969 968 970 971 CONECT 970 969 CONECT 971 969 972 1052 CONECT 972 971 973 1046 1051 CONECT 973 972 974 975 CONECT 974 973 CONECT 975 973 976 1038 CONECT 976 975 977 1036 1045 CONECT 977 976 978 979 CONECT 978 977 CONECT 979 977 980 1028 CONECT 980 979 981 1026 1035 CONECT 981 980 982 983 CONECT 982 981 CONECT 983 981 984 1018 CONECT 984 983 985 1016 1025 CONECT 985 984 986 987 CONECT 986 985 CONECT 987 985 988 1008 CONECT 988 987 989 1006 1015 CONECT 989 988 990 991 CONECT 990 989 CONECT 991 989 992 998 CONECT 992 991 993 996 1005 CONECT 993 992 994 995 CONECT 994 993 CONECT 995 993 CONECT 996 992 997 1003 1004 CONECT 997 996 998 1001 1002 CONECT 998 991 997 999 1000 CONECT 999 998 CONECT 1000 998 CONECT 1001 997 CONECT 1002 997 CONECT 1003 996 CONECT 1004 996 CONECT 1005 992 CONECT 1006 988 1007 1013 1014 CONECT 1007 1006 1008 1011 1012 CONECT 1008 987 1007 1009 1010 CONECT 1009 1008 CONECT 1010 1008 CONECT 1011 1007 CONECT 1012 1007 CONECT 1013 1006 CONECT 1014 1006 CONECT 1015 988 CONECT 1016 984 1017 1023 1024 CONECT 1017 1016 1018 1021 1022 CONECT 1018 983 1017 1019 1020 CONECT 1019 1018 CONECT 1020 1018 CONECT 1021 1017 CONECT 1022 1017 CONECT 1023 1016 CONECT 1024 1016 CONECT 1025 984 CONECT 1026 980 1027 1033 1034 CONECT 1027 1026 1028 1031 1032 CONECT 1028 979 1027 1029 1030 CONECT 1029 1028 CONECT 1030 1028 CONECT 1031 1027 CONECT 1032 1027 CONECT 1033 1026 CONECT 1034 1026 CONECT 1035 980 CONECT 1036 976 1037 1043 1044 CONECT 1037 1036 1038 1041 1042 CONECT 1038 975 1037 1039 1040 CONECT 1039 1038 CONECT 1040 1038 CONECT 1041 1037 CONECT 1042 1037 CONECT 1043 1036 CONECT 1044 1036 CONECT 1045 976 CONECT 1046 972 1047 1049 1050 CONECT 1047 1046 1048 CONECT 1048 1047 CONECT 1049 1046 CONECT 1050 1046 CONECT 1051 972 CONECT 1052 971 CONECT 1053 968 1054 1066 1067 CONECT 1054 1053 1055 1059 CONECT 1055 1054 1056 1065 CONECT 1056 1055 1057 1064 CONECT 1057 1056 1058 1062 CONECT 1058 1057 1059 1061 CONECT 1059 1054 1058 1060 CONECT 1060 1059 CONECT 1061 1058 CONECT 1062 1057 1063 CONECT 1063 1062 CONECT 1064 1056 CONECT 1065 1055 CONECT 1066 1053 CONECT 1067 1053 CONECT 1068 968 CONECT 1069 967 CONECT 1070 964 1071 1073 1074 CONECT 1071 1070 1072 CONECT 1072 1071 CONECT 1073 1070 CONECT 1074 1070 CONECT 1075 964 CONECT 1076 963 CONECT 1077 960 1078 1084 1085 CONECT 1078 1077 1079 1082 1083 CONECT 1079 959 1078 1080 1081 CONECT 1080 1079 CONECT 1081 1079 CONECT 1082 1078 CONECT 1083 1078 CONECT 1084 1077 CONECT 1085 1077 CONECT 1086 960 CONECT 1087 956 1088 1089 1090 CONECT 1088 1087 CONECT 1089 1087 CONECT 1090 1087 CONECT 1091 956 CONECT 1092 955 MASTER 0 0 0 0 0 0 0 0 1091 1 148 5 END
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Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
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Related entries of code: 1bbz
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
No similar entries are found!
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
1avp
RCSB PDB
PDBbind
11-mer
1c5f
RCSB PDB
PDBbind
11-mer
1cwb
RCSB PDB
PDBbind
11-mer
1cwc
RCSB PDB
PDBbind
11-mer
1cyn
RCSB PDB
PDBbind
11-mer
1d4t
RCSB PDB
PDBbind
11-mer
1d4w
RCSB PDB
PDBbind
11-mer
1d8e
RCSB PDB
PDBbind
11-mer
1ddm
RCSB PDB
PDBbind
11-mer
1ff1
RCSB PDB
PDBbind
11-mer
1h25
RCSB PDB
PDBbind
11-mer
1h26
RCSB PDB
PDBbind
11-mer
1h27
RCSB PDB
PDBbind
11-mer
1h28
RCSB PDB
PDBbind
11-mer
1h3h
RCSB PDB
PDBbind
11-mer
1h6e
RCSB PDB
PDBbind
11-mer
1iq1
RCSB PDB
PDBbind
11-mer
1irs
RCSB PDB
PDBbind
11-mer
1jm4
RCSB PDB
PDBbind
11-mer
1l2z
RCSB PDB
PDBbind
11-mer
1lcj
RCSB PDB
PDBbind
11-mer
1mik
RCSB PDB
PDBbind
11-mer
1om2
RCSB PDB
PDBbind
11-mer
1ox9
RCSB PDB
PDBbind
11-mer
1qng
RCSB PDB
PDBbind
11-mer
1qnh
RCSB PDB
PDBbind
11-mer
1s9v
RCSB PDB
PDBbind
11-mer
1sps
RCSB PDB
PDBbind
11-mer
1ths
RCSB PDB
PDBbind
11-mer
1uj0
RCSB PDB
PDBbind
11-mer
1ukh
RCSB PDB
PDBbind
11-mer
1xn2
RCSB PDB
PDBbind
11-mer
1zh7
RCSB PDB
PDBbind
11-mer
1zub
RCSB PDB
PDBbind
11-mer
2aof
RCSB PDB
PDBbind
11-mer
2aoi
RCSB PDB
PDBbind
11-mer
2bj4
RCSB PDB
PDBbind
11-mer
2bz8
RCSB PDB
PDBbind
11-mer
2cia
RCSB PDB
PDBbind
11-mer
2cv3
RCSB PDB
PDBbind
11-mer
2eh8
RCSB PDB
PDBbind
11-mer
2ez5
RCSB PDB
PDBbind
11-mer
2h2g
RCSB PDB
PDBbind
11-mer
2h2h
RCSB PDB
PDBbind
11-mer
2h9m
RCSB PDB
PDBbind
11-mer
2h9n
RCSB PDB
PDBbind
11-mer
2h9p
RCSB PDB
PDBbind
11-mer
2hdx
RCSB PDB
PDBbind
11-mer
2hmh
RCSB PDB
PDBbind
11-mer
2jdl
RCSB PDB
PDBbind
11-mer
2jkr
RCSB PDB
PDBbind
11-mer
2jkt
RCSB PDB
PDBbind
11-mer
2kpl
RCSB PDB
PDBbind
11-mer
2ks9
RCSB PDB
PDBbind
11-mer
2ksa
RCSB PDB
PDBbind
11-mer
2ksb
RCSB PDB
PDBbind
11-mer
2l3r
RCSB PDB
PDBbind
11-mer
2m0o
RCSB PDB
PDBbind
11-mer
2m3m
RCSB PDB
PDBbind
11-mer
2m3o
RCSB PDB
PDBbind
11-mer
2o9k
RCSB PDB
PDBbind
11-mer
2or9
RCSB PDB
PDBbind
11-mer
2qhr
RCSB PDB
PDBbind
11-mer
2r02
RCSB PDB
PDBbind
11-mer
2r05
RCSB PDB
PDBbind
11-mer
2w9r
RCSB PDB
PDBbind
11-mer
2wfj
RCSB PDB
PDBbind
11-mer
2x2c
RCSB PDB
PDBbind
11-mer
2z6w
RCSB PDB
PDBbind
11-mer
3asl
RCSB PDB
PDBbind
11-mer
3ax5
RCSB PDB
PDBbind
11-mer
3dpo
RCSB PDB
PDBbind
11-mer
3e8u
RCSB PDB
PDBbind
11-mer
3eov
RCSB PDB
PDBbind
11-mer
3eyf
RCSB PDB
PDBbind
11-mer
3gxz
RCSB PDB
PDBbind
11-mer
3i90
RCSB PDB
PDBbind
11-mer
3iiw
RCSB PDB
PDBbind
11-mer
3iiy
RCSB PDB
PDBbind
11-mer
3ij0
RCSB PDB
PDBbind
11-mer
3ij1
RCSB PDB
PDBbind
11-mer
3lgl
RCSB PDB
PDBbind
11-mer
3ll8
RCSB PDB
PDBbind
11-mer
3m53
RCSB PDB
PDBbind
11-mer
3m54
RCSB PDB
PDBbind
11-mer
3m55
RCSB PDB
PDBbind
11-mer
3m56
RCSB PDB
PDBbind
11-mer
3m57
RCSB PDB
PDBbind
11-mer
3m58
RCSB PDB
PDBbind
11-mer
3m59
RCSB PDB
PDBbind
11-mer
3m5a
RCSB PDB
PDBbind
11-mer
3me9
RCSB PDB
PDBbind
11-mer
3mea
RCSB PDB
PDBbind
11-mer
3met
RCSB PDB
PDBbind
11-mer
3oap
RCSB PDB
PDBbind
11-mer
3odi
RCSB PDB
PDBbind
11-mer
3odl
RCSB PDB
PDBbind
11-mer
3p4f
RCSB PDB
PDBbind
11-mer
3p9h
RCSB PDB
PDBbind
11-mer
3pqz
RCSB PDB
PDBbind
11-mer
3qzv
RCSB PDB
PDBbind
11-mer
3rbq
RCSB PDB
PDBbind
11-mer
3rl7
RCSB PDB
PDBbind
11-mer
3rl8
RCSB PDB
PDBbind
11-mer
3rwd
RCSB PDB
PDBbind
11-mer
3tg5
RCSB PDB
PDBbind
11-mer
3u0t
RCSB PDB
PDBbind
11-mer
3uvk
RCSB PDB
PDBbind
11-mer
3uvl
RCSB PDB
PDBbind
11-mer
3uvn
RCSB PDB
PDBbind
11-mer
3uvo
RCSB PDB
PDBbind
11-mer
3uvx
RCSB PDB
PDBbind
11-mer
3uw9
RCSB PDB
PDBbind
11-mer
3v2x
RCSB PDB
PDBbind
11-mer
3va4
RCSB PDB
PDBbind
11-mer
3zke
RCSB PDB
PDBbind
11-mer
3zkf
RCSB PDB
PDBbind
11-mer
4aa2
RCSB PDB
PDBbind
11-mer
4b8o
RCSB PDB
PDBbind
11-mer
4bd3
RCSB PDB
PDBbind
11-mer
4ds1
RCSB PDB
PDBbind
11-mer
4e9c
RCSB PDB
PDBbind
11-mer
4fgy
RCSB PDB
PDBbind
11-mer
4g69
RCSB PDB
PDBbind
11-mer
4ht6
RCSB PDB
PDBbind
11-mer
4htp
RCSB PDB
PDBbind
11-mer
4hyb
RCSB PDB
PDBbind
11-mer
4j7i
RCSB PDB
PDBbind
11-mer
4j8g
RCSB PDB
PDBbind
11-mer
4jjm
RCSB PDB
PDBbind
11-mer
4ln2
RCSB PDB
PDBbind
11-mer
4n7g
RCSB PDB
PDBbind
11-mer
4n7y
RCSB PDB
PDBbind
11-mer
4o3t
RCSB PDB
PDBbind
11-mer
4o62
RCSB PDB
PDBbind
11-mer
4pl6
RCSB PDB
PDBbind
11-mer
4pli
RCSB PDB
PDBbind
11-mer
4pr5
RCSB PDB
PDBbind
11-mer
4pra
RCSB PDB
PDBbind
11-mer
4prb
RCSB PDB
PDBbind
11-mer
4prd
RCSB PDB
PDBbind
11-mer
4pre
RCSB PDB
PDBbind
11-mer
4prh
RCSB PDB
PDBbind
11-mer
4pri
RCSB PDB
PDBbind
11-mer
4prn
RCSB PDB
PDBbind
11-mer
4prp
RCSB PDB
PDBbind
11-mer
4pxf
RCSB PDB
PDBbind
11-mer
4qc1
RCSB PDB
PDBbind
11-mer
4qyo
RCSB PDB
PDBbind
11-mer
4tk1
RCSB PDB
PDBbind
11-mer
4tk2
RCSB PDB
PDBbind
11-mer
4tk3
RCSB PDB
PDBbind
11-mer
4tk4
RCSB PDB
PDBbind
11-mer
4tmp
RCSB PDB
PDBbind
11-mer
4u68
RCSB PDB
PDBbind
11-mer
4u91
RCSB PDB
PDBbind
11-mer
4w5a
RCSB PDB
PDBbind
11-mer
4wph
RCSB PDB
PDBbind
11-mer
4x6s
RCSB PDB
PDBbind
11-mer
4xc2
RCSB PDB
PDBbind
11-mer
4yje
RCSB PDB
PDBbind
11-mer
4yk6
RCSB PDB
PDBbind
11-mer
4yv9
RCSB PDB
PDBbind
11-mer
4yy6
RCSB PDB
PDBbind
11-mer
4yyi
RCSB PDB
PDBbind
11-mer
4yym
RCSB PDB
PDBbind
11-mer
4yyn
RCSB PDB
PDBbind
11-mer
5a0e
RCSB PDB
PDBbind
11-mer
5agu
RCSB PDB
PDBbind
11-mer
5agv
RCSB PDB
PDBbind
11-mer
5ah2
RCSB PDB
PDBbind
11-mer
5awt
RCSB PDB
PDBbind
11-mer
5awu
RCSB PDB
PDBbind
11-mer
5b6c
RCSB PDB
PDBbind
11-mer
5c6v
RCSB PDB
PDBbind
11-mer
5c7e
RCSB PDB
PDBbind
11-mer
5c7f
RCSB PDB
PDBbind
11-mer
5csz
RCSB PDB
PDBbind
11-mer
5dah
RCSB PDB
PDBbind
11-mer
5ewz
RCSB PDB
PDBbind
11-mer
5ez0
RCSB PDB
PDBbind
11-mer
5hpm
RCSB PDB
PDBbind
11-mer
5ick
RCSB PDB
PDBbind
11-mer
5id0
RCSB PDB
PDBbind
11-mer
5igq
RCSB PDB
PDBbind
11-mer
5jin
RCSB PDB
PDBbind
11-mer
5jiy
RCSB PDB
PDBbind
11-mer
5jm4
RCSB PDB
PDBbind
11-mer
5kez
RCSB PDB
PDBbind
11-mer
5l3f
RCSB PDB
PDBbind
11-mer
5l3g
RCSB PDB
PDBbind
11-mer
5lgq
RCSB PDB
PDBbind
11-mer
5mlw
RCSB PDB
PDBbind
11-mer
5nne
RCSB PDB
PDBbind
11-mer
5svx
RCSB PDB
PDBbind
11-mer
5svy
RCSB PDB
PDBbind
11-mer
5tdr
RCSB PDB
PDBbind
11-mer
5tdw
RCSB PDB
PDBbind
11-mer
5tq1
RCSB PDB
PDBbind
11-mer
5tqs
RCSB PDB
PDBbind
11-mer
5vlk
RCSB PDB
PDBbind
11-mer
5xhz
RCSB PDB
PDBbind
11-mer
5ygd
RCSB PDB
PDBbind
11-mer
6au5
RCSB PDB
PDBbind
11-mer
6axj
RCSB PDB
PDBbind
11-mer
6axp
RCSB PDB
PDBbind
11-mer
6ayn
RCSB PDB
PDBbind
11-mer
6azk
RCSB PDB
PDBbind
11-mer
6azl
RCSB PDB
PDBbind
11-mer
6ct7
RCSB PDB
PDBbind
11-mer
6g0q
RCSB PDB
PDBbind
11-mer
6qzr
RCSB PDB
PDBbind
11-mer
6qtw
RCSB PDB
PDBbind
11-mer
6qs1
RCSB PDB
PDBbind
11-mer
6om2
RCSB PDB
PDBbind
11-mer
6i5n
RCSB PDB
PDBbind
11-mer
6i5j
RCSB PDB
PDBbind
11-mer
6i4x
RCSB PDB
PDBbind
11-mer
6hks
RCSB PDB
PDBbind
11-mer
6gy5
RCSB PDB
PDBbind
11-mer
6g8q
RCSB PDB
PDBbind
11-mer
6g8p
RCSB PDB
PDBbind
11-mer
6g8l
RCSB PDB
PDBbind
11-mer
6g8k
RCSB PDB
PDBbind
11-mer
6g8j
RCSB PDB
PDBbind
11-mer
6g8i
RCSB PDB
PDBbind
11-mer
6g6x
RCSB PDB
PDBbind
11-mer
Entry Information
PDB ID
1bbz
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
abl tyrosine kinase
Ligand Name
11-mer
EC.Number
E.C.-.-.-.-
Resolution
1.65(Å)
Affinity (Kd/Ki/IC50)
Kd=1.5uM
Release Year
1998
Protein/NA Sequence
Check fasta file
Primary Reference
J.Mol.Biol. v281 pp. 513-21, 1998
Ligand Properties
Formula
C
5
0
H
7
0
N
1
0
O
1
5
Molecular Weight
1051.150
Exact Mass
1050.500
No. of atoms
145
No. of bonds
151
Polar Surface Area
336.25
LOGP Value
-0.90 (
Computed with XLOGP3
)
-1.88 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 7
No. of Hydrogen Bond Acceptors: 15
No. of Rotatable Bonds: 30
No. of Nitrogen and Oxygen Atoms: 25
No. of Rings: 7
Canonical SMILES
OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)C)CO)Cc1ccc(cc1)O
InChI String
InChI=1S/C50H70N10O15/c1-28(51-29(2)63)44(68)55-19-3-9-35(55)43(67)53-33(26-61)42(66)52-32(25-30-15-17-31(64)18-16-30)41(65)54-34(27-62)45(69)56-20-4-10-36(56)46(70)57-21-5-11-37(57)47(71)58-22-6-12-38(58)48(72)59-23-7-13-39(59)49(73)60-24-8-14-40(60)50(74)75/h15-18,28,32-40,61-62,64H,3-14,19-27H2,1-2H3,(H,51,63)(H,52,66)(H,53,67)(H,54,65)(H,74,75)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
P00519
Entrez Gene ID
NCBI Entrez Gene ID:
25
ASD
Information of known allosteric effects of PDB entries
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